4,7,7-trimethylbicyclo[4.1.0]heptan-2-one

C10H16O — CID 85303553

IUPAC4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1CC(=O)C2C(C1)C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h6-7,9H,4-5H2,1-3H3
InChIKeySZNCCBXBZGTOFA-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.26
Rot. Bonds

About 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one

4,7,7-trimethylbicyclo[4.1.0]heptan-2-one (PubChem CID 85303553) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one.

Molecular Properties

Compound Name4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
PubChem CID85303553
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
SMILESCC1CC(=O)C2C(C1)C2(C)C
InChIInChI=1S/C10H16O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h6-7,9H,4-5H2,1-3H3
InChIKeySZNCCBXBZGTOFA-UHFFFAOYSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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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Related Compounds

6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(1R,4S,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-one
CID 131020797
(1R,6S)-7,7-dimethylbicyclo[4.1.0]heptan-2-one
CID 100979863
2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 11038
(1S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 122598312
(4R)-4,7,7-trimethylbicyclo[4.1.1]octan-3-one
CID 130612042
2-ethyl-4-methylcyclopentan-1-one
CID 12501280
(1R,3E,4R,6S)-3-(hydroxymethylidene)-4,7,7-trimethylbicyclo[4.1.0]heptan-2-one
CID 10976087
5-bromo-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 130020507
3,3-dimethyl-10-azatricyclo[4.4.0.02,4]deca-1(6),7-dien-9-one
CID 71438485
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The IUPAC name of 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one (CID 85303553) is 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one.
What is the SMILES notation for 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The canonical SMILES for 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one is CC1CC(=O)C2C(C1)C2(C)C.
What is the InChIKey of 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
The InChIKey is SZNCCBXBZGTOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-6-4-7-9(8(11)5-6)10(7,2)3/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one?
4,7,7-trimethylbicyclo[4.1.0]heptan-2-one has a molecular weight of 152.24 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethylbicyclo[4.1.0]heptan-2-one is sourced from PubChem (CID 85303553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).