[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate

C11H15ClO3 — CID 134993464

IUPAC[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C(Cl)=C(\C)C(C)=O
InChIInChI=1S/C11H15ClO3/c1-7(5-6-15-10(4)14)11(12)8(2)9(3)13/h5H,6H2,1-4H3/b7-5+,11-8-
InChIKeyFICWCQDQCYLBLF-BFPPUAHJSA-N
MW230.69 g/mol
LogP2.60
Rot. Bonds4

About [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate

[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate (PubChem CID 134993464) has the molecular formula C11H15ClO3 and a molecular weight of 230.69 g/mol. Its IUPAC name is [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate.

Molecular Properties

Compound Name[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate
PubChem CID134993464
Molecular FormulaC11H15ClO3
Molecular Weight230.69 g/mol
Exact Mass230.07
IUPAC Name[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate
SMILESCC(=O)OC/C=C(C)/C(Cl)=C(\C)C(C)=O
InChIInChI=1S/C11H15ClO3/c1-7(5-6-15-10(4)14)11(12)8(2)9(3)13/h5H,6H2,1-4H3/b7-5+,11-8-
InChIKeyFICWCQDQCYLBLF-BFPPUAHJSA-N
XLogP2.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl (2E)-2-methyl-4-oxopent-2-enoate
CID 11182735
Ethyl 3-methyl-4-oxopent-2-enoate
CID 6393727
ethyl (2E)-2,4-dimethylpenta-2,4-dienoate
CID 101060189
ethyl (Z)-2-methyl-4-oxopent-2-enoate
CID 14427585
ethyl (3Z)-4-chloro-5-methyl-2-oxohexa-3,5-dienoate
CID 139939995
ethyl (Z)-3-methyl-4-oxopent-2-enoate
CID 6304298
Ethyl 5-oxocyclohepta-1,3,6-triene-1-carboxylate
CID 11217566
Ethyl 3-oxocyclohepta-1,4,6-triene-1-carboxylate
CID 12951460
(z)-Ethyl 2-(chloromethyl)pent-2-enoate
CID 129713528
5-O-ethyl 1-O-methyl (E,4Z)-4-(1-chloroethylidene)pent-2-enedioate
CID 135001814
5-O-ethyl 1-O-methyl (E,4E)-4-(1-chloroethylidene)pent-2-enedioate
CID 135001862
Ethyl 3-chlorobenzene-2-ide-1-carboxylate;manganese
CID 135042585

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate?
The IUPAC name of [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate (CID 134993464) is [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate.
What is the SMILES notation for [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate?
The canonical SMILES for [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate is CC(=O)OC/C=C(C)/C(Cl)=C(\C)C(C)=O.
What is the InChIKey of [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate?
The InChIKey is FICWCQDQCYLBLF-BFPPUAHJSA-N. The full InChI is InChI=1S/C11H15ClO3/c1-7(5-6-15-10(4)14)11(12)8(2)9(3)13/h5H,6H2,1-4H3/b7-5+,11-8-.
What are the key properties of [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate?
[(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate has a molecular weight of 230.69 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-4-chloro-3,5-dimethyl-6-oxohepta-2,4-dienyl] acetate is sourced from PubChem (CID 134993464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).