heptane-1,7-diol

C7H16O2 — CID 12381

IUPACheptane-1,7-diol
SMILESOCCCCCCCO
InChIInChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeySXCBDZAEHILGLM-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.92
Rot. Bonds6

About heptane-1,7-diol

heptane-1,7-diol (PubChem CID 12381) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is heptane-1,7-diol.

Molecular Properties

Compound Nameheptane-1,7-diol
PubChem CID12381
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Nameheptane-1,7-diol
SMILESOCCCCCCCO
InChIInChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2
InChIKeySXCBDZAEHILGLM-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Octanol
CID 957
1-Dodecanol
CID 8193
1-Tetradecanol
CID 8209
1-Decanol
CID 8174
Heptanol
CID 8129
1-Tridecanol
CID 8207
1-Undecanol
CID 8184
1-Nonanol
CID 8914
1,6-Hexanediol
CID 12374
1,12-Dodecanediol
CID 79758
1,8-Octanediol
CID 69420
1,16-Hexadecanediol
CID 82184

Frequently Asked Questions

What is the IUPAC name of heptane-1,7-diol?
The IUPAC name of heptane-1,7-diol (CID 12381) is heptane-1,7-diol.
What is the SMILES notation for heptane-1,7-diol?
The canonical SMILES for heptane-1,7-diol is OCCCCCCCO.
What is the InChIKey of heptane-1,7-diol?
The InChIKey is SXCBDZAEHILGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c8-6-4-2-1-3-5-7-9/h8-9H,1-7H2.
What are the key properties of heptane-1,7-diol?
heptane-1,7-diol has a molecular weight of 132.20 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptane-1,7-diol is sourced from PubChem (CID 12381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).