(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one

C11H18O — CID 10261472

IUPAC(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one
SMILES[2H][C@@]1(CCCC)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H18O/c1-2-3-5-9-8-6-4-7-10(8)11(9)12/h8-10H,2-7H2,1H3/t8-,9+,10-/m1/s1/i9D
InChIKeyOFCHFXAOYRDKMA-WHGNJFEMSA-N
MW167.27 g/mol
LogP2.79
Rot. Bonds3

About (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one

(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one (PubChem CID 10261472) has the molecular formula C11H18O and a molecular weight of 167.27 g/mol. Its IUPAC name is (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one.

Molecular Properties

Compound Name(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one
PubChem CID10261472
Molecular FormulaC11H18O
Molecular Weight167.27 g/mol
Exact Mass167.14
IUPAC Name(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one
SMILES[2H][C@@]1(CCCC)C(=O)[C@@H]2CCC[C@@H]21
InChIInChI=1S/C11H18O/c1-2-3-5-9-8-6-4-7-10(8)11(9)12/h8-10H,2-7H2,1H3/t8-,9+,10-/m1/s1/i9D
InChIKeyOFCHFXAOYRDKMA-WHGNJFEMSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one?
The IUPAC name of (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one (CID 10261472) is (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one.
What is the SMILES notation for (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one?
The canonical SMILES for (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one is [2H][C@@]1(CCCC)C(=O)[C@@H]2CCC[C@@H]21.
What is the InChIKey of (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one?
The InChIKey is OFCHFXAOYRDKMA-WHGNJFEMSA-N. The full InChI is InChI=1S/C11H18O/c1-2-3-5-9-8-6-4-7-10(8)11(9)12/h8-10H,2-7H2,1H3/t8-,9+,10-/m1/s1/i9D.
What are the key properties of (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one?
(1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one has a molecular weight of 167.27 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-7-butyl-7-deuteriobicyclo[3.2.0]heptan-6-one is sourced from PubChem (CID 10261472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).