heptadecane

C17H36 — CID 12398

IUPACheptadecane
SMILESCCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyNDJKXXJCMXVBJW-UHFFFAOYSA-N
MW240.47 g/mol
LogP6.88
Rot. Bonds14

About heptadecane

heptadecane (PubChem CID 12398) has the molecular formula C17H36 and a molecular weight of 240.47 g/mol. Its IUPAC name is heptadecane.

Molecular Properties

Compound Nameheptadecane
PubChem CID12398
Molecular FormulaC17H36
Molecular Weight240.47 g/mol
Exact Mass240.28
IUPAC Nameheptadecane
SMILESCCCCCCCCCCCCCCCCC
InChIInChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3
InChIKeyNDJKXXJCMXVBJW-UHFFFAOYSA-N
XLogP6.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500240.47
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze heptadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of heptadecane?
The IUPAC name of heptadecane (CID 12398) is heptadecane.
What is the SMILES notation for heptadecane?
The canonical SMILES for heptadecane is CCCCCCCCCCCCCCCCC.
What is the InChIKey of heptadecane?
The InChIKey is NDJKXXJCMXVBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3.
What are the key properties of heptadecane?
heptadecane has a molecular weight of 240.47 g/mol, XLogP of 6.88, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecane is sourced from PubChem (CID 12398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).