(3S)-3-cyclopentyl-3-deuteriobutan-2-one

C9H16O — CID 155929625

IUPAC(3S)-3-cyclopentyl-3-deuteriobutan-2-one
SMILES[2H][C@@](C)(C(C)=O)C1CCCC1
InChIInChI=1S/C9H16O/c1-7(8(2)10)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1/i7D
InChIKeyZVZSQWFVCPKSIM-DZWZAEAASA-N
MW141.23 g/mol
LogP2.40
Rot. Bonds2

About (3S)-3-cyclopentyl-3-deuteriobutan-2-one

(3S)-3-cyclopentyl-3-deuteriobutan-2-one (PubChem CID 155929625) has the molecular formula C9H16O and a molecular weight of 141.23 g/mol. Its IUPAC name is (3S)-3-cyclopentyl-3-deuteriobutan-2-one.

Molecular Properties

Compound Name(3S)-3-cyclopentyl-3-deuteriobutan-2-one
PubChem CID155929625
Molecular FormulaC9H16O
Molecular Weight141.23 g/mol
Exact Mass141.13
IUPAC Name(3S)-3-cyclopentyl-3-deuteriobutan-2-one
SMILES[2H][C@@](C)(C(C)=O)C1CCCC1
InChIInChI=1S/C9H16O/c1-7(8(2)10)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1/i7D
InChIKeyZVZSQWFVCPKSIM-DZWZAEAASA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.23
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R)-1-cyclopentyl-1-deuterioethanol
CID 157323248
(1S)-1-amino-1-cyclohexylpropan-2-one
CID 59946338
1-cyclopentylethyl acetate
CID 12705472
1-amino-1-cycloheptylpropan-2-one
CID 54549167
2-deuteriopropan-2-ylcyclohexane
CID 153320252
N-[(1S)-1-cyclopentylethyl]acetamide
CID 81388909
dicyclopentyl(deuterio)methanol
CID 159152479
1-cyclohexylethanethiol acetate
CID 22215872
2-cyclopentylpropanoyl chloride
CID 18426767
2-cyclohexyl-4-methylpentan-3-one
CID 14086898
2-cyclohexylpropanoyl chloride
CID 3016042
2-chloro-1-cyclopentylpropan-1-ol
CID 116863753

Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopentyl-3-deuteriobutan-2-one?
The IUPAC name of (3S)-3-cyclopentyl-3-deuteriobutan-2-one (CID 155929625) is (3S)-3-cyclopentyl-3-deuteriobutan-2-one.
What is the SMILES notation for (3S)-3-cyclopentyl-3-deuteriobutan-2-one?
The canonical SMILES for (3S)-3-cyclopentyl-3-deuteriobutan-2-one is [2H][C@@](C)(C(C)=O)C1CCCC1.
What is the InChIKey of (3S)-3-cyclopentyl-3-deuteriobutan-2-one?
The InChIKey is ZVZSQWFVCPKSIM-DZWZAEAASA-N. The full InChI is InChI=1S/C9H16O/c1-7(8(2)10)9-5-3-4-6-9/h7,9H,3-6H2,1-2H3/t7-/m1/s1/i7D.
What are the key properties of (3S)-3-cyclopentyl-3-deuteriobutan-2-one?
(3S)-3-cyclopentyl-3-deuteriobutan-2-one has a molecular weight of 141.23 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopentyl-3-deuteriobutan-2-one is sourced from PubChem (CID 155929625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).