n-Heptane | SBID = 391 | Compound |
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | 0.0 | ||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | 4.4 | ||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | 0.0 | ||
| Number of Stereogenic Atoms (R/S): | 0.0 | ||
| 3D Volume/Å3: | 98.4 | ||
| Sum Formula: | C7H16 | ||
| M / g/mol: | 100.205 | ||
| Complexity: | 19.0 | ||
| Number of Conformers: | 10.0 |
Identifiers
- Tags: aliphatic, alkane, hydrocarbon, typical guest
- Name: n-Heptane
- Preferred Abbreviation: Heptane
- IUPAC Name: heptane
- CAS: 142-82-5
- CID: 8900
- InChiKey: IMNFDUFMRHMDMM-UHFFFAOYSA-N
- InChi: InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3
- CanoSmiles: CCCCCCC
- IsoSmiles: CCCCCCC
