2-(hydroxymethyl)hept-6-enoic acid

C8H14O3 — CID 18457520

IUPAC2-(hydroxymethyl)hept-6-enoic acid
SMILESC=CCCCC(CO)C(=O)O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-7(6-9)8(10)11/h2,7,9H,1,3-6H2,(H,10,11)
InChIKeyCLCIXEALCJBLBR-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.04
Rot. Bonds6

About 2-(hydroxymethyl)hept-6-enoic acid

2-(hydroxymethyl)hept-6-enoic acid (PubChem CID 18457520) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2-(hydroxymethyl)hept-6-enoic acid.

Molecular Properties

Compound Name2-(hydroxymethyl)hept-6-enoic acid
PubChem CID18457520
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name2-(hydroxymethyl)hept-6-enoic acid
SMILESC=CCCCC(CO)C(=O)O
InChIInChI=1S/C8H14O3/c1-2-3-4-5-7(6-9)8(10)11/h2,7,9H,1,3-6H2,(H,10,11)
InChIKeyCLCIXEALCJBLBR-UHFFFAOYSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(hydroxymethyl)hept-6-enoic acid 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 2-(hydroxymethyl)hept-6-enoic acid?
The IUPAC name of 2-(hydroxymethyl)hept-6-enoic acid (CID 18457520) is 2-(hydroxymethyl)hept-6-enoic acid.
What is the SMILES notation for 2-(hydroxymethyl)hept-6-enoic acid?
The canonical SMILES for 2-(hydroxymethyl)hept-6-enoic acid is C=CCCCC(CO)C(=O)O.
What is the InChIKey of 2-(hydroxymethyl)hept-6-enoic acid?
The InChIKey is CLCIXEALCJBLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-2-3-4-5-7(6-9)8(10)11/h2,7,9H,1,3-6H2,(H,10,11).
What are the key properties of 2-(hydroxymethyl)hept-6-enoic acid?
2-(hydroxymethyl)hept-6-enoic acid has a molecular weight of 158.20 g/mol, XLogP of 1.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)hept-6-enoic acid is sourced from PubChem (CID 18457520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).