2-benzyl-3-cyclohexylbut-2-enedioic acid

C17H20O4 — CID 54041835

IUPAC2-benzyl-3-cyclohexylbut-2-enedioic acid
SMILESO=C(O)C(Cc1ccccc1)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H20O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,18,19)(H,20,21)
InChIKeyLMWYTYBTAUDNIT-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.28
Rot. Bonds5

About 2-benzyl-3-cyclohexylbut-2-enedioic acid

2-benzyl-3-cyclohexylbut-2-enedioic acid (PubChem CID 54041835) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-benzyl-3-cyclohexylbut-2-enedioic acid.

Molecular Properties

Compound Name2-benzyl-3-cyclohexylbut-2-enedioic acid
PubChem CID54041835
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name2-benzyl-3-cyclohexylbut-2-enedioic acid
SMILESO=C(O)C(Cc1ccccc1)=C(C(=O)O)C1CCCCC1
InChIInChI=1S/C17H20O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,18,19)(H,20,21)
InChIKeyLMWYTYBTAUDNIT-UHFFFAOYSA-N
XLogP3.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 66648455
CID 66648455
1-cyclohexyl-4-phenylbutan-1-one
CID 11481636
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1-cyclohexyl-2-(dibenzylamino)ethanone
CID 130167125
2-phenyl-N-[(1S,2S)-2-[(2-phenylacetyl)amino]cyclohexyl]acetamide
CID 1011315
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
2-benzylsulfonyl-1-cyclohexylethanone
CID 104756083
1-cyclopropyl-4-phenylbutane-1,3-dione
CID 19431038
N-cyclopentyl-2-phenylacetamide;hydrochloride
CID 69292876
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
2-(4-tert-butylphenyl)-1-cycloheptylethanone
CID 65399375
N-(cycloheptylmethyl)-2-phenylacetamide
CID 54313529

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-cyclohexylbut-2-enedioic acid?
The IUPAC name of 2-benzyl-3-cyclohexylbut-2-enedioic acid (CID 54041835) is 2-benzyl-3-cyclohexylbut-2-enedioic acid.
What is the SMILES notation for 2-benzyl-3-cyclohexylbut-2-enedioic acid?
The canonical SMILES for 2-benzyl-3-cyclohexylbut-2-enedioic acid is O=C(O)C(Cc1ccccc1)=C(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-benzyl-3-cyclohexylbut-2-enedioic acid?
The InChIKey is LMWYTYBTAUDNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c18-16(19)14(11-12-7-3-1-4-8-12)15(17(20)21)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2,(H,18,19)(H,20,21).
What are the key properties of 2-benzyl-3-cyclohexylbut-2-enedioic acid?
2-benzyl-3-cyclohexylbut-2-enedioic acid has a molecular weight of 288.34 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-cyclohexylbut-2-enedioic acid is sourced from PubChem (CID 54041835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).