2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid

C15H17ClO2 — CID 176521132

IUPAC2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid
SMILESCCCCC(=C=C(C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H17ClO2/c1-3-4-5-13(15(17)18)10-11(2)12-6-8-14(16)9-7-12/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyLXNYGYQLKGFJBF-UHFFFAOYSA-N
MW264.75 g/mol
LogP4.54
Rot. Bonds5

About 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid

2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid (PubChem CID 176521132) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid
PubChem CID176521132
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid
SMILESCCCCC(=C=C(C)c1ccc(Cl)cc1)C(=O)O
InChIInChI=1S/C15H17ClO2/c1-3-4-5-13(15(17)18)10-11(2)12-6-8-14(16)9-7-12/h6-9H,3-5H2,1-2H3,(H,17,18)
InChIKeyLXNYGYQLKGFJBF-UHFFFAOYSA-N
XLogP4.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-bromophenyl)prop-1-enylidene]hexanoic acid
CID 176521135
(E)-3-(4-chlorophenyl)hept-2-enoic acid
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chlorobenzene;pentanoyl chloride
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1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
(4-chlorophenyl) pentanoate
CID 532709
1-chloro-4-[1-(4-chlorophenyl)ethenyl]benzene;pentane
CID 143850476
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
1-(4-chlorophenyl)-3-[methyl(pentyl)amino]propan-1-one
CID 62619023
2-[(4-chlorophenyl)methylidene]pentanoic acid
CID 3248442
N-[1-(4-chlorophenyl)ethylideneamino]dodecanamide
CID 3558408
2-butoxy-1-(4-chlorophenyl)ethanone
CID 43801198

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid?
The IUPAC name of 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid (CID 176521132) is 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid?
The canonical SMILES for 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid is CCCCC(=C=C(C)c1ccc(Cl)cc1)C(=O)O.
What is the InChIKey of 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid?
The InChIKey is LXNYGYQLKGFJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-3-4-5-13(15(17)18)10-11(2)12-6-8-14(16)9-7-12/h6-9H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid?
2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid has a molecular weight of 264.75 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)prop-1-enylidene]hexanoic acid is sourced from PubChem (CID 176521132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).