4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one

C15H24O — CID 70558886

IUPAC4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CCC12CC(C)C(=O)CC1C2(C)C
InChIInChI=1S/C15H24O/c1-10(2)6-7-15-9-11(3)12(16)8-13(15)14(15,4)5/h6,11,13H,7-9H2,1-5H3
InChIKeyOJGYAJZEFACHTR-UHFFFAOYSA-N
MW220.36 g/mol
LogP3.98
Rot. Bonds2

About 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one

4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (PubChem CID 70558886) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.

Molecular Properties

Compound Name4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
PubChem CID70558886
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
SMILESCC(C)=CCC12CC(C)C(=O)CC1C2(C)C
InChIInChI=1S/C15H24O/c1-10(2)6-7-15-9-11(3)12(16)8-13(15)14(15,4)5/h6,11,13H,7-9H2,1-5H3
InChIKeyOJGYAJZEFACHTR-UHFFFAOYSA-N
XLogP3.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,4R,6R)-4,7,7-trimethyl-4-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one
CID 174188241
2,4,4-trimethyl-5-prop-1-en-2-ylcyclohexan-1-one
CID 154599837
cis-(2S,5S)-5-ethyl-2,4,4-trimethylcyclohexan-1-one
CID 131107477
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
cis-(2R,4S)-5,5-dimethyl-2,4-bis(3-methylbut-2-enyl)cyclohexan-1-one
CID 11242479
(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
CID 135528662
(5R,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163187684
(1S,5S,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163090115
(2S,4S,5R)-4-hydroxy-2-methyl-5-(6-methylhepta-1,5-dien-2-yl)cyclohexan-1-one
CID 102285240
3-methoxy-5-methyl-6,6-bis(3-methylbut-2-enyl)cyclohex-2-en-1-one
CID 11369428
trans-(2S,5S)-5-methyl-2-(3-methylbut-2-enyl)cyclohexan-1-one
CID 122382640
1,2,4,6-tetramethyl-6-(3-methylbut-2-enyl)cyclohex-2-en-1-ol
CID 22026352

Frequently Asked Questions

What is the IUPAC name of 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The IUPAC name of 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one (CID 70558886) is 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one.
What is the SMILES notation for 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The canonical SMILES for 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is CC(C)=CCC12CC(C)C(=O)CC1C2(C)C.
What is the InChIKey of 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
The InChIKey is OJGYAJZEFACHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-10(2)6-7-15-9-11(3)12(16)8-13(15)14(15,4)5/h6,11,13H,7-9H2,1-5H3.
What are the key properties of 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one?
4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one has a molecular weight of 220.36 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,7-trimethyl-6-(3-methylbut-2-enyl)bicyclo[4.1.0]heptan-3-one is sourced from PubChem (CID 70558886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).