[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate

C11H17ClO3 — CID 5363619

IUPAC[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C(\C)CCC(=O)CCl
InChIInChI=1S/C11H17ClO3/c1-8(4-5-11(14)7-12)6-9(2)15-10(3)13/h6,9H,4-5,7H2,1-3H3/b8-6+
InChIKeyAZZMODFYJJFOJP-SOFGYWHQSA-N
MW232.71 g/mol
LogP2.47
Rot. Bonds6

About [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate

[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate (PubChem CID 5363619) has the molecular formula C11H17ClO3 and a molecular weight of 232.71 g/mol. Its IUPAC name is [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate
PubChem CID5363619
Molecular FormulaC11H17ClO3
Molecular Weight232.71 g/mol
Exact Mass232.09
IUPAC Name[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate
SMILESCC(=O)OC(C)/C=C(\C)CCC(=O)CCl
InChIInChI=1S/C11H17ClO3/c1-8(4-5-11(14)7-12)6-9(2)15-10(3)13/h6,9H,4-5,7H2,1-3H3/b8-6+
InChIKeyAZZMODFYJJFOJP-SOFGYWHQSA-N
XLogP2.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.71
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
5-Chlorovaleric acid, oct-3-en-2-yl ester
CID 5353033
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
Acetic acid, 7-chloro-3-methyl-6-oxo-hept-2-enyl ester
CID 5363519
[(2E)-6-chloro-3,7-dimethylocta-2,7-dienyl] propanoate
CID 14057369
2,7-Octadien-1-ol, 6-chloro-3,7-dimethyl-, propanoate, (Z)-
CID 14057370
[(2E)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
CID 14643758
[(2Z)-2-(2-chloro-3,4-dimethyl-5-oxocyclopent-3-en-1-ylidene)ethyl] acetate
CID 14643759
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] propanoate
CID 23240325

Frequently Asked Questions

What is the IUPAC name of [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate?
The IUPAC name of [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate (CID 5363619) is [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate.
What is the SMILES notation for [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate?
The canonical SMILES for [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate is CC(=O)OC(C)/C=C(\C)CCC(=O)CCl.
What is the InChIKey of [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate?
The InChIKey is AZZMODFYJJFOJP-SOFGYWHQSA-N. The full InChI is InChI=1S/C11H17ClO3/c1-8(4-5-11(14)7-12)6-9(2)15-10(3)13/h6,9H,4-5,7H2,1-3H3/b8-6+.
What are the key properties of [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate?
[(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate has a molecular weight of 232.71 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-chloro-4-methyl-7-oxooct-3-en-2-yl] acetate is sourced from PubChem (CID 5363619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).