[(E)-hex-3-enyl] 2-hydroxybenzoate

C13H16O3 — CID 6021887

IUPAC[(E)-hex-3-enyl] 2-hydroxybenzoate
SMILESCC/C=C/CCOC(=O)c1ccccc1O
InChIInChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+
InChIKeyIEPWIPZLLIOZLU-ONEGZZNKSA-N
MW220.27 g/mol
LogP2.91
Rot. Bonds5

About [(E)-hex-3-enyl] 2-hydroxybenzoate

[(E)-hex-3-enyl] 2-hydroxybenzoate (PubChem CID 6021887) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is [(E)-hex-3-enyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(E)-hex-3-enyl] 2-hydroxybenzoate
PubChem CID6021887
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name[(E)-hex-3-enyl] 2-hydroxybenzoate
SMILESCC/C=C/CCOC(=O)c1ccccc1O
InChIInChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+
InChIKeyIEPWIPZLLIOZLU-ONEGZZNKSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [(E)-hex-3-enyl] 2-hydroxybenzoate?
The IUPAC name of [(E)-hex-3-enyl] 2-hydroxybenzoate (CID 6021887) is [(E)-hex-3-enyl] 2-hydroxybenzoate.
What is the SMILES notation for [(E)-hex-3-enyl] 2-hydroxybenzoate?
The canonical SMILES for [(E)-hex-3-enyl] 2-hydroxybenzoate is CC/C=C/CCOC(=O)c1ccccc1O.
What is the InChIKey of [(E)-hex-3-enyl] 2-hydroxybenzoate?
The InChIKey is IEPWIPZLLIOZLU-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3+.
What are the key properties of [(E)-hex-3-enyl] 2-hydroxybenzoate?
[(E)-hex-3-enyl] 2-hydroxybenzoate has a molecular weight of 220.27 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-hex-3-enyl] 2-hydroxybenzoate is sourced from PubChem (CID 6021887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).