3-hydroxyhept-6-enoic acid

C7H12O3 — CID 14924161

IUPAC3-hydroxyhept-6-enoic acid
SMILESC=CCCC(O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2,6,8H,1,3-5H2,(H,9,10)
InChIKeyLHJDKXLKQBJHIW-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.79
Rot. Bonds5

About 3-hydroxyhept-6-enoic acid

3-hydroxyhept-6-enoic acid (PubChem CID 14924161) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-hydroxyhept-6-enoic acid.

Molecular Properties

Compound Name3-hydroxyhept-6-enoic acid
PubChem CID14924161
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-hydroxyhept-6-enoic acid
SMILESC=CCCC(O)CC(=O)O
InChIInChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2,6,8H,1,3-5H2,(H,9,10)
InChIKeyLHJDKXLKQBJHIW-UHFFFAOYSA-N
XLogP0.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxyhept-6-enoic acid?
The IUPAC name of 3-hydroxyhept-6-enoic acid (CID 14924161) is 3-hydroxyhept-6-enoic acid.
What is the SMILES notation for 3-hydroxyhept-6-enoic acid?
The canonical SMILES for 3-hydroxyhept-6-enoic acid is C=CCCC(O)CC(=O)O.
What is the InChIKey of 3-hydroxyhept-6-enoic acid?
The InChIKey is LHJDKXLKQBJHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-2-3-4-6(8)5-7(9)10/h2,6,8H,1,3-5H2,(H,9,10).
What are the key properties of 3-hydroxyhept-6-enoic acid?
3-hydroxyhept-6-enoic acid has a molecular weight of 144.17 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxyhept-6-enoic acid is sourced from PubChem (CID 14924161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).