(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid

C15H17ClO2 — CID 82091607

IUPAC(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
SMILESO=C(O)/C=C(/c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H17ClO2/c16-13-8-4-7-12(9-13)14(10-15(17)18)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,17,18)/b14-10+
InChIKeyWFKXRJLNMMZOGH-GXDHUFHOSA-N
MW264.75 g/mol
LogP4.39
Rot. Bonds3

About (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid

(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid (PubChem CID 82091607) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
PubChem CID82091607
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Name(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid
SMILESO=C(O)/C=C(/c1cccc(Cl)c1)C1CCCCC1
InChIInChI=1S/C15H17ClO2/c16-13-8-4-7-12(9-13)14(10-15(17)18)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,17,18)/b14-10+
InChIKeyWFKXRJLNMMZOGH-GXDHUFHOSA-N
XLogP4.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.39
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

(E)-3-cyclohexyl-3-(3-methoxyphenyl)prop-2-enoic acid
CID 82090151
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
CID 69004283
(Z)-3-(3-chlorophenyl)-3-cyclopropylprop-2-en-1-ol
CID 115026219
3-chloro-N-[(cyclohexanecarbonylamino)carbamothioyl]benzamide
CID 4940684
azepan-1-yl-[1-(3-chlorobenzoyl)piperidin-3-yl]methanone
CID 662429
(3-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421627
(Z)-4-(3-chlorophenyl)-3-cyclopropylbut-2-enoic acid
CID 82083749
1-(3-chlorophenyl)-2-cyclohexylsulfinylethanone
CID 64640953
(3-chlorophenyl)-(oxan-3-yl)methanone
CID 65332391
3-chloro-N-[1-(cyclohexanecarbonyl)piperidin-4-yl]benzamide
CID 46463549
3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436295

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid (CID 82091607) is (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid is O=C(O)/C=C(/c1cccc(Cl)c1)C1CCCCC1.
What is the InChIKey of (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid?
The InChIKey is WFKXRJLNMMZOGH-GXDHUFHOSA-N. The full InChI is InChI=1S/C15H17ClO2/c16-13-8-4-7-12(9-13)14(10-15(17)18)11-5-2-1-3-6-11/h4,7-11H,1-3,5-6H2,(H,17,18)/b14-10+.
What are the key properties of (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid?
(E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid has a molecular weight of 264.75 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chlorophenyl)-3-cyclohexylprop-2-enoic acid is sourced from PubChem (CID 82091607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).