2-(1-hydroxyethyl)hept-6-enoic acid

C9H16O3 — CID 10821076

IUPAC2-(1-hydroxyethyl)hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)C(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)
InChIKeyGSRUYMAEMIDRFW-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.42
Rot. Bonds6

About 2-(1-hydroxyethyl)hept-6-enoic acid

2-(1-hydroxyethyl)hept-6-enoic acid (PubChem CID 10821076) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2-(1-hydroxyethyl)hept-6-enoic acid.

Molecular Properties

Compound Name2-(1-hydroxyethyl)hept-6-enoic acid
PubChem CID10821076
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2-(1-hydroxyethyl)hept-6-enoic acid
SMILESC=CCCCC(C(=O)O)C(C)O
InChIInChI=1S/C9H16O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12)
InChIKeyGSRUYMAEMIDRFW-UHFFFAOYSA-N
XLogP1.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxyethyl)hept-6-enoic acid?
The IUPAC name of 2-(1-hydroxyethyl)hept-6-enoic acid (CID 10821076) is 2-(1-hydroxyethyl)hept-6-enoic acid.
What is the SMILES notation for 2-(1-hydroxyethyl)hept-6-enoic acid?
The canonical SMILES for 2-(1-hydroxyethyl)hept-6-enoic acid is C=CCCCC(C(=O)O)C(C)O.
What is the InChIKey of 2-(1-hydroxyethyl)hept-6-enoic acid?
The InChIKey is GSRUYMAEMIDRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,7-8,10H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 2-(1-hydroxyethyl)hept-6-enoic acid?
2-(1-hydroxyethyl)hept-6-enoic acid has a molecular weight of 172.22 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxyethyl)hept-6-enoic acid is sourced from PubChem (CID 10821076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).