[(E)-4-chloro-2-methylpent-2-enyl] acetate

C8H13ClO2 — CID 134980704

IUPAC[(E)-4-chloro-2-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/C(C)Cl
InChIInChI=1S/C8H13ClO2/c1-6(4-7(2)9)5-11-8(3)10/h4,7H,5H2,1-3H3/b6-4+
InChIKeyUJVCOVFIXJBEBJ-GQCTYLIASA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds3

About [(E)-4-chloro-2-methylpent-2-enyl] acetate

[(E)-4-chloro-2-methylpent-2-enyl] acetate (PubChem CID 134980704) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-4-chloro-2-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-4-chloro-2-methylpent-2-enyl] acetate
PubChem CID134980704
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-4-chloro-2-methylpent-2-enyl] acetate
SMILESCC(=O)OC/C(C)=C/C(C)Cl
InChIInChI=1S/C8H13ClO2/c1-6(4-7(2)9)5-11-8(3)10/h4,7H,5H2,1-3H3/b6-4+
InChIKeyUJVCOVFIXJBEBJ-GQCTYLIASA-N
XLogP2.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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)-4-chloro-2-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

Related Compounds

2-Penten-1-ol, 2-methyl-, acetate
CID 74606
2-Methylpent-2-en-1-yl acetate
CID 6365449
3-Methyl-2-pentenyl acetate
CID 6436886
2-Penten-1-ol, 3-methyl-, acetate, (Z)-
CID 6436887
[(1E,3R,5Z)-1,6-dichloro-2-methylhepta-1,5-dien-3-yl] acetate
CID 162855879
6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
1-Acetoxy-4-chloro-3-methyl-2-butene
CID 10855803
3-Methylpent-2-en-1-yl acetate
CID 101913
[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
CID 12538455
[(E)-5-chloropent-3-en-2-yl] acetate
CID 12936429
[(E)-5-chlorohex-3-en-2-yl] acetate
CID 12936432
[(E)-5-chloropent-3-en-2-yl] but-2-ynoate
CID 14945387

Frequently Asked Questions

What is the IUPAC name of [(E)-4-chloro-2-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-4-chloro-2-methylpent-2-enyl] acetate (CID 134980704) is [(E)-4-chloro-2-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-4-chloro-2-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-4-chloro-2-methylpent-2-enyl] acetate is CC(=O)OC/C(C)=C/C(C)Cl.
What is the InChIKey of [(E)-4-chloro-2-methylpent-2-enyl] acetate?
The InChIKey is UJVCOVFIXJBEBJ-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(4-7(2)9)5-11-8(3)10/h4,7H,5H2,1-3H3/b6-4+.
What are the key properties of [(E)-4-chloro-2-methylpent-2-enyl] acetate?
[(E)-4-chloro-2-methylpent-2-enyl] acetate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-chloro-2-methylpent-2-enyl] acetate is sourced from PubChem (CID 134980704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).