(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one

C13H15ClO — CID 56618238

IUPAC(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one
SMILESC/C=C(\CCC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO/c1-3-6-10(4-2)13(15)11-7-5-8-12(14)9-11/h4-5,7-9H,3,6H2,1-2H3/b10-4+
InChIKeyWTYLPXQWLSJWDD-ONNFQVAWSA-N
MW222.72 g/mol
LogP4.27
Rot. Bonds4

About (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one

(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one (PubChem CID 56618238) has the molecular formula C13H15ClO and a molecular weight of 222.72 g/mol. Its IUPAC name is (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one.

Molecular Properties

Compound Name(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one
PubChem CID56618238
Molecular FormulaC13H15ClO
Molecular Weight222.72 g/mol
Exact Mass222.08
IUPAC Name(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one
SMILESC/C=C(\CCC)C(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H15ClO/c1-3-6-10(4-2)13(15)11-7-5-8-12(14)9-11/h4-5,7-9H,3,6H2,1-2H3/b10-4+
InChIKeyWTYLPXQWLSJWDD-ONNFQVAWSA-N
XLogP4.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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octyl 3-chlorobenzoate
CID 527808
1-(3-chlorophenyl)-2-hydroxypentan-1-one
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N-[4-[[(3-chlorobenzoyl)amino]carbamoyl]phenyl]pentanamide
CID 4940346
2-butylsulfonyl-1-(3-chlorophenyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one?
The IUPAC name of (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one (CID 56618238) is (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one.
What is the SMILES notation for (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one?
The canonical SMILES for (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one is C/C=C(\CCC)C(=O)c1cccc(Cl)c1.
What is the InChIKey of (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one?
The InChIKey is WTYLPXQWLSJWDD-ONNFQVAWSA-N. The full InChI is InChI=1S/C13H15ClO/c1-3-6-10(4-2)13(15)11-7-5-8-12(14)9-11/h4-5,7-9H,3,6H2,1-2H3/b10-4+.
What are the key properties of (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one?
(2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one has a molecular weight of 222.72 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-(3-chlorophenyl)-2-ethylidenepentan-1-one is sourced from PubChem (CID 56618238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).