[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate

C8H13ClO2 — CID 12538455

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

About [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate

[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate (PubChem CID 12538455) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
PubChem CID12538455
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-5-chloro-4-methylpent-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C(\C)CCl
InChIInChI=1S/C8H13ClO2/c1-6(5-9)4-7(2)11-8(3)10/h4,7H,5H2,1-3H3/b6-4+
InChIKeyHFYHSXJTMRJRLY-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'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate?
The IUPAC name of [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate (CID 12538455) is [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate?
The canonical SMILES for [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate is CC(=O)OC(C)/C=C(\C)CCl.
What is the InChIKey of [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate?
The InChIKey is HFYHSXJTMRJRLY-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13ClO2/c1-6(5-9)4-7(2)11-8(3)10/h4,7H,5H2,1-3H3/b6-4+.
What are the key properties of [(E)-5-chloro-4-methylpent-3-en-2-yl] acetate?
[(E)-5-chloro-4-methylpent-3-en-2-yl] 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)-5-chloro-4-methylpent-3-en-2-yl] acetate is sourced from PubChem (CID 12538455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).