[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate

C7H9ClO3 — CID 71477006

IUPAC[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-5(7(8)10)3-4-11-6(2)9/h3H,4H2,1-2H3/b5-3-
InChIKeyACLRHGVHKRXKRW-HYXAFXHYSA-N
MW176.60 g/mol
LogP1.26
Rot. Bonds3

About [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate

[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate (PubChem CID 71477006) has the molecular formula C7H9ClO3 and a molecular weight of 176.60 g/mol. Its IUPAC name is [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
PubChem CID71477006
Molecular FormulaC7H9ClO3
Molecular Weight176.60 g/mol
Exact Mass176.02
IUPAC Name[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC/C=C(/C)C(=O)Cl
InChIInChI=1S/C7H9ClO3/c1-5(7(8)10)3-4-11-6(2)9/h3H,4H2,1-2H3/b5-3-
InChIKeyACLRHGVHKRXKRW-HYXAFXHYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.60
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-methylbut-2-enyl acetate
CID 87304509
(6-chloro-3-methylhexa-2,4-dienyl) acetate
CID 156769956
[(Z)-3-methoxybut-2-enyl] acetate
CID 135086169
[(Z)-3-methylhex-2-en-4-ynyl] acetate
CID 15758025
[(E)-4-hydroxyimino-3-methylbut-2-enyl] acetate
CID 173452291
[(E)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 15254391
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(2E,4E)-6-hydroxy-3-methylhexa-2,4-dienyl] acetate
CID 88832469
[(2E,4Z)-4,6-diacetyloxyhexa-2,4-dienyl] acetate
CID 101000206
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate?
The IUPAC name of [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate (CID 71477006) is [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate is CC(=O)OC/C=C(/C)C(=O)Cl.
What is the InChIKey of [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate?
The InChIKey is ACLRHGVHKRXKRW-HYXAFXHYSA-N. The full InChI is InChI=1S/C7H9ClO3/c1-5(7(8)10)3-4-11-6(2)9/h3H,4H2,1-2H3/b5-3-.
What are the key properties of [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate?
[(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate has a molecular weight of 176.60 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-chloro-3-methyl-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 71477006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).