(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one

C10H16O — CID 130914701

IUPAC(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)C[C@@H]12
InChIInChI=1S/C10H16O/c1-6(2)7-4-9(11)10(3)5-8(7)10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyNZDAOKCUPPNUTK-NRPADANISA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds1

About (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one

(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one (PubChem CID 130914701) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one
PubChem CID130914701
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one
SMILESCC(C)[C@@H]1CC(=O)[C@@]2(C)C[C@@H]12
InChIInChI=1S/C10H16O/c1-6(2)7-4-9(11)10(3)5-8(7)10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1
InChIKeyNZDAOKCUPPNUTK-NRPADANISA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one (CID 130914701) is (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one is CC(C)[C@@H]1CC(=O)[C@@]2(C)C[C@@H]12.
What is the InChIKey of (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one?
The InChIKey is NZDAOKCUPPNUTK-NRPADANISA-N. The full InChI is InChI=1S/C10H16O/c1-6(2)7-4-9(11)10(3)5-8(7)10/h6-8H,4-5H2,1-3H3/t7-,8-,10-/m0/s1.
What are the key properties of (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one?
(1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-1-methyl-4-propan-2-ylbicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 130914701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).