2-(4-cyclohexylbenzoyl)prop-2-enoic acid

C16H18O3 — CID 620989

IUPAC2-(4-cyclohexylbenzoyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,1-6H2,(H,18,19)
InChIKeyYXERUNBNMJXRIF-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.56
Rot. Bonds4

About 2-(4-cyclohexylbenzoyl)prop-2-enoic acid

2-(4-cyclohexylbenzoyl)prop-2-enoic acid (PubChem CID 620989) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(4-cyclohexylbenzoyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(4-cyclohexylbenzoyl)prop-2-enoic acid
PubChem CID620989
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name2-(4-cyclohexylbenzoyl)prop-2-enoic acid
SMILESC=C(C(=O)O)C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C16H18O3/c1-11(16(18)19)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,1-6H2,(H,18,19)
InChIKeyYXERUNBNMJXRIF-UHFFFAOYSA-N
XLogP3.56
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyclohexylphenyl)-2-oxoacetyl chloride
CID 11107786
2-(4-cyclopropylphenyl)-2-oxoacetic acid
CID 117281739
2-(4-cyclohexylphenyl)-N-cyclopropyl-2-oxoacetamide
CID 94281370
2-(4-cyclohexylbenzoyl)cyclopropane-1-carboxylic acid
CID 23458492
[3,5-bis(4-cyclohexylbenzoyl)phenyl]-(4-cyclohexylphenyl)methanone
CID 3766004
(4-cyclohexylphenyl)-pyridin-4-ylmethanone
CID 43160506
2-(4-cyclohexylphenyl)-2-oxo-N-propan-2-ylacetamide
CID 94282738
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
(4-bromophenyl)-(4-cyclohexylphenyl)methanone
CID 43338426
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylbenzoyl)prop-2-enoic acid?
The IUPAC name of 2-(4-cyclohexylbenzoyl)prop-2-enoic acid (CID 620989) is 2-(4-cyclohexylbenzoyl)prop-2-enoic acid.
What is the SMILES notation for 2-(4-cyclohexylbenzoyl)prop-2-enoic acid?
The canonical SMILES for 2-(4-cyclohexylbenzoyl)prop-2-enoic acid is C=C(C(=O)O)C(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-(4-cyclohexylbenzoyl)prop-2-enoic acid?
The InChIKey is YXERUNBNMJXRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-11(16(18)19)15(17)14-9-7-13(8-10-14)12-5-3-2-4-6-12/h7-10,12H,1-6H2,(H,18,19).
What are the key properties of 2-(4-cyclohexylbenzoyl)prop-2-enoic acid?
2-(4-cyclohexylbenzoyl)prop-2-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohexylbenzoyl)prop-2-enoic acid is sourced from PubChem (CID 620989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).