2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one

C12H14O — CID 139660761

IUPAC2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
SMILES[2H]C1([2H])C(=O)CCC(c2ccccc2)C1([2H])[2H]
InChIInChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2/i6D2,8D2
InChIKeyYKAYMASDSHFOGI-GBIJOAKOSA-N
MW178.27 g/mol
LogP2.91
Rot. Bonds1

About 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one

2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one (PubChem CID 139660761) has the molecular formula C12H14O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
PubChem CID139660761
Molecular FormulaC12H14O
Molecular Weight178.27 g/mol
Exact Mass178.13
IUPAC Name2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one
SMILES[2H]C1([2H])C(=O)CCC(c2ccccc2)C1([2H])[2H]
InChIInChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2/i6D2,8D2
InChIKeyYKAYMASDSHFOGI-GBIJOAKOSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;methanol;4-phenylcyclohexan-1-one
CID 91076562
(8S)-8-phenylcyclodecane-1,3,6-trione
CID 125480091
trans-(4R,5R)-4,5-diphenylcycloheptan-1-one
CID 58293688
5-phenyloxocane-2,8-dione
CID 83888033
(3R)-3-phenylcyclohexan-1-one
CID 11041212
benzene;cyclopropylbenzene
CID 144638417
2-cycloheptyl-4-phenylcyclohexan-1-one
CID 82928864
2-nitro-4-phenylcyclohexan-1-one
CID 10932938
trans-(2S,5R)-2,5-diphenylcyclohexan-1-one
CID 134846189
2-(cyclopropanecarbonyl)-4-phenylcyclohexan-1-one
CID 63319560
4-(4-chlorophenyl)cyclohexan-1-one
CID 14617880
methyl 2-oxo-5-phenylcyclohexane-1-carboxylate
CID 77230423

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one?
The IUPAC name of 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one (CID 139660761) is 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one?
The canonical SMILES for 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one is [2H]C1([2H])C(=O)CCC(c2ccccc2)C1([2H])[2H].
What is the InChIKey of 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one?
The InChIKey is YKAYMASDSHFOGI-GBIJOAKOSA-N. The full InChI is InChI=1S/C12H14O/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-5,11H,6-9H2/i6D2,8D2.
What are the key properties of 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one?
2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetradeuterio-4-phenylcyclohexan-1-one is sourced from PubChem (CID 139660761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).