1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene

C16H20O3 — CID 21433580

IUPAC1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
SMILESC=C.O=C1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C14H16O3.C2H4/c15-12-6-8-14(9-7-12,13(16)17)10-11-4-2-1-3-5-11;1-2/h1-5H,6-10H2,(H,16,17);1-2H2
InChIKeyXIMJSCJNOCRZCB-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.25
Rot. Bonds3

About 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene

1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene (PubChem CID 21433580) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene.

Molecular Properties

Compound Name1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
PubChem CID21433580
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene
SMILESC=C.O=C1CCC(Cc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C14H16O3.C2H4/c15-12-6-8-14(9-7-12,13(16)17)10-11-4-2-1-3-5-11;1-2/h1-5H,6-10H2,(H,16,17);1-2H2
InChIKeyXIMJSCJNOCRZCB-UHFFFAOYSA-N
XLogP3.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene?
The IUPAC name of 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene (CID 21433580) is 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene.
What is the SMILES notation for 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene?
The canonical SMILES for 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene is C=C.O=C1CCC(Cc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene?
The InChIKey is XIMJSCJNOCRZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3.C2H4/c15-12-6-8-14(9-7-12,13(16)17)10-11-4-2-1-3-5-11;1-2/h1-5H,6-10H2,(H,16,17);1-2H2.
What are the key properties of 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene?
1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene has a molecular weight of 260.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxocyclohexane-1-carboxylic acid;ethene is sourced from PubChem (CID 21433580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).