(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid

C18H22O3 — CID 56677256

IUPAC(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1cc(C2CCCCC2)c(C)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C18H22O3/c1-12-11-16(17(19)8-9-18(20)21)13(2)10-15(12)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,20,21)/b9-8+
InChIKeyRDUKHILTNPRCAS-CMDGGOBGSA-N
MW286.37 g/mol
LogP4.17
Rot. Bonds4

About (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid

(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid (PubChem CID 56677256) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid
PubChem CID56677256
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid
SMILESCc1cc(C2CCCCC2)c(C)cc1C(=O)/C=C/C(=O)O
InChIInChI=1S/C18H22O3/c1-12-11-16(17(19)8-9-18(20)21)13(2)10-15(12)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,20,21)/b9-8+
InChIKeyRDUKHILTNPRCAS-CMDGGOBGSA-N
XLogP4.17
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid (CID 56677256) is (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid is Cc1cc(C2CCCCC2)c(C)cc1C(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
The InChIKey is RDUKHILTNPRCAS-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22O3/c1-12-11-16(17(19)8-9-18(20)21)13(2)10-15(12)14-6-4-3-5-7-14/h8-11,14H,3-7H2,1-2H3,(H,20,21)/b9-8+.
What are the key properties of (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid?
(E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-cyclohexyl-2,5-dimethylphenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 56677256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).