7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one

C12H18O — CID 85247201

IUPAC7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one
SMILESC=C1CC2C(=O)CCCC12C(C)C
InChIInChI=1S/C12H18O/c1-8(2)12-6-4-5-11(13)10(12)7-9(12)3/h8,10H,3-7H2,1-2H3
InChIKeyONARUBOQWCDINS-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.96
Rot. Bonds1

About 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one

7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one (PubChem CID 85247201) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one
PubChem CID85247201
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one
SMILESC=C1CC2C(=O)CCCC12C(C)C
InChIInChI=1S/C12H18O/c1-8(2)12-6-4-5-11(13)10(12)7-9(12)3/h8,10H,3-7H2,1-2H3
InChIKeyONARUBOQWCDINS-UHFFFAOYSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.96
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

2-methylidene-1-propan-2-ylbicyclo[2.1.0]pentane
CID 91566423
2-hydroxy-4a-methyl-8-methylidene-2-propan-2-yl-3,4,5,6,7,8a-hexahydronaphthalen-1-one
CID 74397074
(1R,5S)-7-methylidene-5-propan-2-ylbicyclo[3.2.0]heptan-2-one
CID 11480629
(5S)-5-[(2R)-2-[(1R)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]propyl]-3-methylideneoxolan-2-one
CID 70187172
(4aS,8aR)-4a,6-dimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-one
CID 11535664
(1R,3aR,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 68940746
(7aR)-1-butan-2-yl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58846976
6-ethylbicyclo[4.2.0]octan-2-one
CID 130036678
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(4aS,9aR)-4a-methyl-3,4,5,8,9,9a-hexahydro-2H-benzo[7]annulen-1-one
CID 130905831
2-propan-2-ylcycloheptadecane-1,3-dione
CID 173164440
(5S)-4a,5-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-one
CID 143298667

Frequently Asked Questions

What is the IUPAC name of 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one?
The IUPAC name of 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one (CID 85247201) is 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one.
What is the SMILES notation for 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one?
The canonical SMILES for 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one is C=C1CC2C(=O)CCCC12C(C)C.
What is the InChIKey of 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one?
The InChIKey is ONARUBOQWCDINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8(2)12-6-4-5-11(13)10(12)7-9(12)3/h8,10H,3-7H2,1-2H3.
What are the key properties of 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one?
7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylidene-6-propan-2-ylbicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 85247201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).