[(E)-1-chloro-3-methylpent-2-enyl] acetate

C8H13ClO2 — CID 88835941

IUPAC[(E)-1-chloro-3-methylpent-2-enyl] acetate
SMILESCC/C(C)=C/C(Cl)OC(C)=O
InChIInChI=1S/C8H13ClO2/c1-4-6(2)5-8(9)11-7(3)10/h5,8H,4H2,1-3H3/b6-5+
InChIKeyAQRFEVVGCPCXPK-AATRIKPKSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds3

About [(E)-1-chloro-3-methylpent-2-enyl] acetate

[(E)-1-chloro-3-methylpent-2-enyl] acetate (PubChem CID 88835941) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is [(E)-1-chloro-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-chloro-3-methylpent-2-enyl] acetate
PubChem CID88835941
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Name[(E)-1-chloro-3-methylpent-2-enyl] acetate
SMILESCC/C(C)=C/C(Cl)OC(C)=O
InChIInChI=1S/C8H13ClO2/c1-4-6(2)5-8(9)11-7(3)10/h5,8H,4H2,1-3H3/b6-5+
InChIKeyAQRFEVVGCPCXPK-AATRIKPKSA-N
XLogP2.47
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 ≤ 52.47
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)-1-chloro-3-methylpent-2-enyl] acetate?
The IUPAC name of [(E)-1-chloro-3-methylpent-2-enyl] acetate (CID 88835941) is [(E)-1-chloro-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(E)-1-chloro-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(E)-1-chloro-3-methylpent-2-enyl] acetate is CC/C(C)=C/C(Cl)OC(C)=O.
What is the InChIKey of [(E)-1-chloro-3-methylpent-2-enyl] acetate?
The InChIKey is AQRFEVVGCPCXPK-AATRIKPKSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-6(2)5-8(9)11-7(3)10/h5,8H,4H2,1-3H3/b6-5+.
What are the key properties of [(E)-1-chloro-3-methylpent-2-enyl] acetate?
[(E)-1-chloro-3-methylpent-2-enyl] acetate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-chloro-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 88835941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).