(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one

C9H14O — CID 10374540

IUPAC(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one
SMILES[2H]C([2H])(C=C)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2/t8-/m1/s1/i5D2
InChIKeyUPGHEUSRLZSXAE-JZAVKUPRSA-N
MW140.22 g/mol
LogP2.32
Rot. Bonds2

About (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one

(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one (PubChem CID 10374540) has the molecular formula C9H14O and a molecular weight of 140.22 g/mol. Its IUPAC name is (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one
PubChem CID10374540
Molecular FormulaC9H14O
Molecular Weight140.22 g/mol
Exact Mass140.12
IUPAC Name(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one
SMILES[2H]C([2H])(C=C)[C@@H]1CCCCC1=O
InChIInChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2/t8-/m1/s1/i5D2
InChIKeyUPGHEUSRLZSXAE-JZAVKUPRSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one?
The IUPAC name of (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one (CID 10374540) is (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one.
What is the SMILES notation for (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one?
The canonical SMILES for (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one is [2H]C([2H])(C=C)[C@@H]1CCCCC1=O.
What is the InChIKey of (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one?
The InChIKey is UPGHEUSRLZSXAE-JZAVKUPRSA-N. The full InChI is InChI=1S/C9H14O/c1-2-5-8-6-3-4-7-9(8)10/h2,8H,1,3-7H2/t8-/m1/s1/i5D2.
What are the key properties of (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one?
(2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one has a molecular weight of 140.22 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1,1-dideuterioprop-2-enyl)cyclohexan-1-one is sourced from PubChem (CID 10374540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).