[(E)-6-hydroxy-3-methylhex-2-enyl] acetate

C9H16O3 — CID 10844919

IUPAC[(E)-6-hydroxy-3-methylhex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCO
InChIInChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5,10H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyJKXNXABFMYWKCP-VMPITWQZSA-N
MW172.22 g/mol
LogP1.27
Rot. Bonds5

About [(E)-6-hydroxy-3-methylhex-2-enyl] acetate

[(E)-6-hydroxy-3-methylhex-2-enyl] acetate (PubChem CID 10844919) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is [(E)-6-hydroxy-3-methylhex-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-6-hydroxy-3-methylhex-2-enyl] acetate
PubChem CID10844919
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name[(E)-6-hydroxy-3-methylhex-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCO
InChIInChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5,10H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyJKXNXABFMYWKCP-VMPITWQZSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-6-hydroxy-3-methylhex-2-enyl] acetate 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 [(E)-6-hydroxy-3-methylhex-2-enyl] acetate?
The IUPAC name of [(E)-6-hydroxy-3-methylhex-2-enyl] acetate (CID 10844919) is [(E)-6-hydroxy-3-methylhex-2-enyl] acetate.
What is the SMILES notation for [(E)-6-hydroxy-3-methylhex-2-enyl] acetate?
The canonical SMILES for [(E)-6-hydroxy-3-methylhex-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCO.
What is the InChIKey of [(E)-6-hydroxy-3-methylhex-2-enyl] acetate?
The InChIKey is JKXNXABFMYWKCP-VMPITWQZSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(4-3-6-10)5-7-12-9(2)11/h5,10H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of [(E)-6-hydroxy-3-methylhex-2-enyl] acetate?
[(E)-6-hydroxy-3-methylhex-2-enyl] acetate has a molecular weight of 172.22 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-hydroxy-3-methylhex-2-enyl] acetate is sourced from PubChem (CID 10844919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).