(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane

C11H20O — CID 159416985

IUPAC(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
SMILESCCC.C[C@@H]1C[C@H]2C[C@H]2CC1=O
InChIInChI=1S/C8H12O.C3H8/c1-5-2-6-3-7(6)4-8(5)9;1-3-2/h5-7H,2-4H2,1H3;3H2,1-2H3/t5-,6+,7+;/m1./s1
InChIKeyLPGZHGYIQRLHCM-NLRFIBDTSA-N
MW168.28 g/mol
LogP3.04
Rot. Bonds

About (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane

(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane (PubChem CID 159416985) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane.

Molecular Properties

Compound Name(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
PubChem CID159416985
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane
SMILESCCC.C[C@@H]1C[C@H]2C[C@H]2CC1=O
InChIInChI=1S/C8H12O.C3H8/c1-5-2-6-3-7(6)4-8(5)9;1-3-2/h5-7H,2-4H2,1H3;3H2,1-2H3/t5-,6+,7+;/m1./s1
InChIKeyLPGZHGYIQRLHCM-NLRFIBDTSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S,4R,5R)-4,5-dihydroxy-2-methylcyclohexan-1-one
CID 131160826
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
trimethyl-[[(1S)-3-methyl-4-oxocyclopentyl]methyl]azanium iodide
CID 118719154
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
1-chloropentane;4-ethyl-2-methylcyclopentan-1-one
CID 174399019
2-ethyl-4-methylcyclopentan-1-one
CID 12501280
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CID 71343306
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CID 89321241
N,N,3-trimethyl-4-oxocyclopentane-1-carboxamide
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CID 131107477

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane?
The IUPAC name of (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane (CID 159416985) is (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane.
What is the SMILES notation for (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane?
The canonical SMILES for (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane is CCC.C[C@@H]1C[C@H]2C[C@H]2CC1=O.
What is the InChIKey of (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane?
The InChIKey is LPGZHGYIQRLHCM-NLRFIBDTSA-N. The full InChI is InChI=1S/C8H12O.C3H8/c1-5-2-6-3-7(6)4-8(5)9;1-3-2/h5-7H,2-4H2,1H3;3H2,1-2H3/t5-,6+,7+;/m1./s1.
What are the key properties of (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane?
(1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane has a molecular weight of 168.28 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R)-4-methylbicyclo[4.1.0]heptan-3-one;propane is sourced from PubChem (CID 159416985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).