(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one

C15H18O3 — CID 117060458

IUPAC(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
SMILESO=C1/C(=C\c2ccccc2)CCCC1(CO)CO
InChIInChI=1S/C15H18O3/c16-10-15(11-17)8-4-7-13(14(15)18)9-12-5-2-1-3-6-12/h1-3,5-6,9,16-17H,4,7-8,10-11H2/b13-9-
InChIKeyXXOQORSXKZPHGK-LCYFTJDESA-N
MW246.31 g/mol
LogP1.79
Rot. Bonds3

About (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one

(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one (PubChem CID 117060458) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
PubChem CID117060458
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
SMILESO=C1/C(=C\c2ccccc2)CCCC1(CO)CO
InChIInChI=1S/C15H18O3/c16-10-15(11-17)8-4-7-13(14(15)18)9-12-5-2-1-3-6-12/h1-3,5-6,9,16-17H,4,7-8,10-11H2/b13-9-
InChIKeyXXOQORSXKZPHGK-LCYFTJDESA-N
XLogP1.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzylidene-2,2-dimethylcyclohexan-1-one
CID 598624
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(6Z)-6-benzylidene-2-methyl-2-[(E)-3-oxo-5-phenylpent-4-enyl]cyclohexan-1-one
CID 6385330
(2E,8E)-2,8-dibenzylidenecyclooctan-1-one
CID 6439695
(5Z)-1-benzyl-5-benzylidene-2-phenyl-1-azaspiro[2.5]octan-4-one
CID 6477015
[(1S)-3-benzylidene-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylazanium
CID 7042649
(5E)-5-benzylidene-2-[(dimethylamino)methyl]-2-methylcyclopentan-1-one;hydrochloride
CID 6516835
[(E)-[(2E)-2-[(2E)-2-benzylidenecyclopentylidene]cyclopentylidene]methyl]benzene
CID 102353604
2-benzylidenecyclobutan-1-one
CID 73042587
(5S,6S,12E)-12-benzylidene-4,7-dioxadispiro[4.0.46.45]tetradecan-11-one
CID 10637822
2-benzylidene-8a-methyl-3,4,7,8-tetrahydronaphthalene-1,6-dione
CID 56636210
2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
CID 68643008

Frequently Asked Questions

What is the IUPAC name of (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one (CID 117060458) is (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one is O=C1/C(=C\c2ccccc2)CCCC1(CO)CO.
What is the InChIKey of (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one?
The InChIKey is XXOQORSXKZPHGK-LCYFTJDESA-N. The full InChI is InChI=1S/C15H18O3/c16-10-15(11-17)8-4-7-13(14(15)18)9-12-5-2-1-3-6-12/h1-3,5-6,9,16-17H,4,7-8,10-11H2/b13-9-.
What are the key properties of (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one?
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one has a molecular weight of 246.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 117060458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).