2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one

C14H16O2 — CID 68643008

IUPAC2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)CC1=Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-10-12-6-7-14(16)13(9-12)8-11-4-2-1-3-5-11/h1-5,8,12,15H,6-7,9-10H2
InChIKeyJRFKVNXMGQVGBE-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.43
Rot. Bonds2

About 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one

2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one (PubChem CID 68643008) has the molecular formula C14H16O2 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
PubChem CID68643008
Molecular FormulaC14H16O2
Molecular Weight216.28 g/mol
Exact Mass216.12
IUPAC Name2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)CC1=Cc1ccccc1
InChIInChI=1S/C14H16O2/c15-10-12-6-7-14(16)13(9-12)8-11-4-2-1-3-5-11/h1-5,8,12,15H,6-7,9-10H2
InChIKeyJRFKVNXMGQVGBE-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.43
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 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one (CID 68643008) is 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one is O=C1CCC(CO)CC1=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one?
The InChIKey is JRFKVNXMGQVGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2/c15-10-12-6-7-14(16)13(9-12)8-11-4-2-1-3-5-11/h1-5,8,12,15H,6-7,9-10H2.
What are the key properties of 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one?
2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one has a molecular weight of 216.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 68643008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).