2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one

C16H22O2 — CID 10538401

IUPAC2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C16H22O2/c1-2-14(16(18)11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3,5-6,9-10,14,18H,2,4,7-8,11-12H2,1H3
InChIKeyPGYNTBGAFWTOHA-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.59
Rot. Bonds4

About 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one

2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one (PubChem CID 10538401) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one
PubChem CID10538401
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one
SMILESCCC(C(=O)c1ccccc1)C1(O)CCCCC1
InChIInChI=1S/C16H22O2/c1-2-14(16(18)11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3,5-6,9-10,14,18H,2,4,7-8,11-12H2,1H3
InChIKeyPGYNTBGAFWTOHA-UHFFFAOYSA-N
XLogP3.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Ketoprofen
CID 3825
Seratrodast
CID 2449
Dexketoprofen
CID 667550
2-Hydroxy-2-methyl-1-phenylpropan-1-one
CID 81984
Pelubiprofen
CID 5282203
1-Hydroxycyclohexyl phenyl ketone
CID 70355
Fencibutirol
CID 71170
8-Oxo-8-phenyloctanoic acid
CID 298878
Ketoprofen, (R)-
CID 180540
6-(3-Methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid
CID 10708341
4-Hydroxysaprothoquinone
CID 5325817
5-Benzoylpentanoic Acid
CID 223595

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one?
The IUPAC name of 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one (CID 10538401) is 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one.
What is the SMILES notation for 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one?
The canonical SMILES for 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one is CCC(C(=O)c1ccccc1)C1(O)CCCCC1.
What is the InChIKey of 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one?
The InChIKey is PGYNTBGAFWTOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-2-14(16(18)11-7-4-8-12-16)15(17)13-9-5-3-6-10-13/h3,5-6,9-10,14,18H,2,4,7-8,11-12H2,1H3.
What are the key properties of 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one?
2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxycyclohexyl)-1-phenylbutan-1-one is sourced from PubChem (CID 10538401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).