(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one

C9H14O — CID 100979863

IUPAC(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1(C)[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C9H14O/c1-9(2)6-4-3-5-7(10)8(6)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyIXFKDMXWPMQKQD-XPUUQOCRSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one

(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one (PubChem CID 100979863) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
PubChem CID100979863
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1(C)[C@@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C9H14O/c1-9(2)6-4-3-5-7(10)8(6)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1
InChIKeyIXFKDMXWPMQKQD-XPUUQOCRSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one with MolForge

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Related Compounds

6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
7,7-dichlorobicyclo[4.1.0]heptan-2-one
CID 13122871
(1S,6R)-7-methyl-7-prop-2-enylbicyclo[4.1.0]heptan-2-one
CID 134924832
7,7,8,8-tetramethyl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-one
CID 134587249
(1S,8S)-9,9-dichlorobicyclo[6.1.0]nonan-2-one
CID 131863097
(1R,3R,7R,10R)-3,7,11,11-tetramethylbicyclo[8.1.0]undecane-2,6-dione
CID 7103251
(1S,5S,6S)-6-chloro-6-methylbicyclo[3.1.0]hexan-2-one
CID 124748765
10,10-dimethylbicyclo[7.2.0]undecan-2-one
CID 91392358
(1S,5R,6R,7R)-6-tert-butyltricyclo[5.4.0.01,5]undecan-8-one
CID 102446629
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 85303553
(3aS,7aS)-1-methyl-1-(2-methylcyclopentyl)-3,3a,5,6,7,7a-hexahydro-2H-inden-4-one
CID 10847318
2-(2-methyl-1,3-dioxolan-2-yl)cyclopentan-1-one
CID 13112444

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one (CID 100979863) is (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one is CC1(C)[C@@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one?
The InChIKey is IXFKDMXWPMQKQD-XPUUQOCRSA-N. The full InChI is InChI=1S/C9H14O/c1-9(2)6-4-3-5-7(10)8(6)9/h6,8H,3-5H2,1-2H3/t6-,8-/m0/s1.
What are the key properties of (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one?
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 100979863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).