(4S)-3,3-dideuterio-4-methylcyclohexan-1-one

C7H12O — CID 137332365

IUPAC(4S)-3,3-dideuterio-4-methylcyclohexan-1-one
SMILES[2H]C1([2H])CC(=O)CC[C@@H]1C
InChIInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i2D2/t6-/m1/s1
InChIKeyVGVHNLRUAMRIEW-KNFMSPMWSA-N
MW114.18 g/mol
LogP1.77
Rot. Bonds

About (4S)-3,3-dideuterio-4-methylcyclohexan-1-one

(4S)-3,3-dideuterio-4-methylcyclohexan-1-one (PubChem CID 137332365) has the molecular formula C7H12O and a molecular weight of 114.18 g/mol. Its IUPAC name is (4S)-3,3-dideuterio-4-methylcyclohexan-1-one.

Molecular Properties

Compound Name(4S)-3,3-dideuterio-4-methylcyclohexan-1-one
PubChem CID137332365
Molecular FormulaC7H12O
Molecular Weight114.18 g/mol
Exact Mass114.10
IUPAC Name(4S)-3,3-dideuterio-4-methylcyclohexan-1-one
SMILES[2H]C1([2H])CC(=O)CC[C@@H]1C
InChIInChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i2D2/t6-/m1/s1
InChIKeyVGVHNLRUAMRIEW-KNFMSPMWSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.18
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4,6-dimethylcyclooctan-1-one
CID 130038288
ethane;3-methylcyclopentan-1-one
CID 142926670
methane;4-methylcyclohexan-1-one;1,1,4-trimethylcyclohexane
CID 160725349
3,3,4-trideuterio-4-methylcyclopentan-1-one
CID 88913827
6-methylcyclodecan-1-one
CID 121216307
4-tert-butylcyclohexan-1-one
CID 7392
4-(2,4-dimethylpentan-3-yl)cyclohexan-1-one
CID 58749642
cyclopropanone;ethane
CID 90860291
4-(2-methylpropyl)cyclohexan-1-one
CID 14740079
4-dimethylbismuthanylcyclohexan-1-one
CID 87643885
4-amino-1-methylcyclohexan-1-ol;1,4-dimethylcyclohexan-1-ol;4-methylcyclohexan-1-one;hydrochloride
CID 160759106
(6Z)-4-methylcyclotetradec-6-en-1-one;molecular iodine
CID 159602893

Frequently Asked Questions

What is the IUPAC name of (4S)-3,3-dideuterio-4-methylcyclohexan-1-one?
The IUPAC name of (4S)-3,3-dideuterio-4-methylcyclohexan-1-one (CID 137332365) is (4S)-3,3-dideuterio-4-methylcyclohexan-1-one.
What is the SMILES notation for (4S)-3,3-dideuterio-4-methylcyclohexan-1-one?
The canonical SMILES for (4S)-3,3-dideuterio-4-methylcyclohexan-1-one is [2H]C1([2H])CC(=O)CC[C@@H]1C.
What is the InChIKey of (4S)-3,3-dideuterio-4-methylcyclohexan-1-one?
The InChIKey is VGVHNLRUAMRIEW-KNFMSPMWSA-N. The full InChI is InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3/i2D2/t6-/m1/s1.
What are the key properties of (4S)-3,3-dideuterio-4-methylcyclohexan-1-one?
(4S)-3,3-dideuterio-4-methylcyclohexan-1-one has a molecular weight of 114.18 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,3-dideuterio-4-methylcyclohexan-1-one is sourced from PubChem (CID 137332365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).