3,3,4-trideuterio-4-methylcyclopentan-1-one

C6H10O — CID 88913827

IUPAC3,3,4-trideuterio-4-methylcyclopentan-1-one
SMILES[2H]C1([2H])CC(=O)CC1([2H])C
InChIInChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/i2D2,5D
InChIKeyAOKRXIIIYJGNNU-ZBMZHIDZSA-N
MW101.16 g/mol
LogP1.38
Rot. Bonds

About 3,3,4-trideuterio-4-methylcyclopentan-1-one

3,3,4-trideuterio-4-methylcyclopentan-1-one (PubChem CID 88913827) has the molecular formula C6H10O and a molecular weight of 101.16 g/mol. Its IUPAC name is 3,3,4-trideuterio-4-methylcyclopentan-1-one.

Molecular Properties

Compound Name3,3,4-trideuterio-4-methylcyclopentan-1-one
PubChem CID88913827
Molecular FormulaC6H10O
Molecular Weight101.16 g/mol
Exact Mass101.09
IUPAC Name3,3,4-trideuterio-4-methylcyclopentan-1-one
SMILES[2H]C1([2H])CC(=O)CC1([2H])C
InChIInChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/i2D2,5D
InChIKeyAOKRXIIIYJGNNU-ZBMZHIDZSA-N
XLogP1.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.16
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trideuterio-4-methylcyclopentan-1-one?
The IUPAC name of 3,3,4-trideuterio-4-methylcyclopentan-1-one (CID 88913827) is 3,3,4-trideuterio-4-methylcyclopentan-1-one.
What is the SMILES notation for 3,3,4-trideuterio-4-methylcyclopentan-1-one?
The canonical SMILES for 3,3,4-trideuterio-4-methylcyclopentan-1-one is [2H]C1([2H])CC(=O)CC1([2H])C.
What is the InChIKey of 3,3,4-trideuterio-4-methylcyclopentan-1-one?
The InChIKey is AOKRXIIIYJGNNU-ZBMZHIDZSA-N. The full InChI is InChI=1S/C6H10O/c1-5-2-3-6(7)4-5/h5H,2-4H2,1H3/i2D2,5D.
What are the key properties of 3,3,4-trideuterio-4-methylcyclopentan-1-one?
3,3,4-trideuterio-4-methylcyclopentan-1-one has a molecular weight of 101.16 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trideuterio-4-methylcyclopentan-1-one is sourced from PubChem (CID 88913827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).