[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate

C10H15ClO3 — CID 5363519

IUPAC[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(=O)CCl
InChIInChI=1S/C10H15ClO3/c1-8(3-4-10(13)7-11)5-6-14-9(2)12/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyHLSFNJSOMTWUQG-VMPITWQZSA-N
MW218.68 g/mol
LogP2.08
Rot. Bonds6

About [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate

[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate (PubChem CID 5363519) has the molecular formula C10H15ClO3 and a molecular weight of 218.68 g/mol. Its IUPAC name is [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate
PubChem CID5363519
Molecular FormulaC10H15ClO3
Molecular Weight218.68 g/mol
Exact Mass218.07
IUPAC Name[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(=O)CCl
InChIInChI=1S/C10H15ClO3/c1-8(3-4-10(13)7-11)5-6-14-9(2)12/h5H,3-4,6-7H2,1-2H3/b8-5+
InChIKeyHLSFNJSOMTWUQG-VMPITWQZSA-N
XLogP2.08
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.68
LogP ≤ 52.08
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
(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-1,3-dimethyl-6-oxohept-2-enyl ester
CID 5363619
[(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
[(E)-6-chloro-3-methyl-6-oxohex-2-enyl] acetate
CID 101551660

Frequently Asked Questions

What is the IUPAC name of [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate?
The IUPAC name of [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate (CID 5363519) is [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate.
What is the SMILES notation for [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate?
The canonical SMILES for [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(=O)CCl.
What is the InChIKey of [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate?
The InChIKey is HLSFNJSOMTWUQG-VMPITWQZSA-N. The full InChI is InChI=1S/C10H15ClO3/c1-8(3-4-10(13)7-11)5-6-14-9(2)12/h5H,3-4,6-7H2,1-2H3/b8-5+.
What are the key properties of [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate?
[(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate has a molecular weight of 218.68 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-chloro-3-methyl-6-oxohept-2-enyl] acetate is sourced from PubChem (CID 5363519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).