[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate

C11H19ClO2 — CID 22625126

IUPAC[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/CCCCl)C(C)C
InChIInChI=1S/C11H19ClO2/c1-9(2)11(14-10(3)13)7-5-4-6-8-12/h5,7,9,11H,4,6,8H2,1-3H3/b7-5+
InChIKeyIUJYZHXRQVBDSO-FNORWQNLSA-N
MW218.72 g/mol
LogP3.15
Rot. Bonds6

About [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate

[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate (PubChem CID 22625126) has the molecular formula C11H19ClO2 and a molecular weight of 218.72 g/mol. Its IUPAC name is [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate
PubChem CID22625126
Molecular FormulaC11H19ClO2
Molecular Weight218.72 g/mol
Exact Mass218.11
IUPAC Name[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate
SMILESCC(=O)OC(/C=C/CCCCl)C(C)C
InChIInChI=1S/C11H19ClO2/c1-9(2)11(14-10(3)13)7-5-4-6-8-12/h5,7,9,11H,4,6,8H2,1-3H3/b7-5+
InChIKeyIUJYZHXRQVBDSO-FNORWQNLSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.72
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(E)-8-chloro-2-methyloct-4-en-3-yl] 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)-8-chloro-2-methyloct-4-en-3-yl] acetate?
The IUPAC name of [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate (CID 22625126) is [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate.
What is the SMILES notation for [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate?
The canonical SMILES for [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate is CC(=O)OC(/C=C/CCCCl)C(C)C.
What is the InChIKey of [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate?
The InChIKey is IUJYZHXRQVBDSO-FNORWQNLSA-N. The full InChI is InChI=1S/C11H19ClO2/c1-9(2)11(14-10(3)13)7-5-4-6-8-12/h5,7,9,11H,4,6,8H2,1-3H3/b7-5+.
What are the key properties of [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate?
[(E)-8-chloro-2-methyloct-4-en-3-yl] acetate has a molecular weight of 218.72 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-chloro-2-methyloct-4-en-3-yl] acetate is sourced from PubChem (CID 22625126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).