[(E)-5-chloro-3-methylpent-2-enyl] acetate

C8H13ClO2 — CID 88838862

IUPAC[(E)-5-chloro-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCl
InChIInChI=1S/C8H13ClO2/c1-7(3-5-9)4-6-11-8(2)10/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyGUTLGIRIBGKNCO-QPJJXVBHSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About [(E)-5-chloro-3-methylpent-2-enyl] acetate

[(E)-5-chloro-3-methylpent-2-enyl] acetate (PubChem CID 88838862) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-5-chloro-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-chloro-3-methylpent-2-enyl] acetate
PubChem CID88838862
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-5-chloro-3-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCCl
InChIInChI=1S/C8H13ClO2/c1-7(3-5-9)4-6-11-8(2)10/h4H,3,5-6H2,1-2H3/b7-4+
InChIKeyGUTLGIRIBGKNCO-QPJJXVBHSA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-5-chloro-3-methylpent-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)-5-chloro-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-5-chloro-3-methylpent-2-enyl] acetate (CID 88838862) is [(E)-5-chloro-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-5-chloro-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-5-chloro-3-methylpent-2-enyl] acetate is CC(=O)OC/C=C(\C)CCCl.
What is the InChIKey of [(E)-5-chloro-3-methylpent-2-enyl] acetate?
The InChIKey is GUTLGIRIBGKNCO-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-7(3-5-9)4-6-11-8(2)10/h4H,3,5-6H2,1-2H3/b7-4+.
What are the key properties of [(E)-5-chloro-3-methylpent-2-enyl] acetate?
[(E)-5-chloro-3-methylpent-2-enyl] acetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-chloro-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 88838862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).