8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one

C12H18O — CID 13300880

IUPAC8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
SMILESC=C1CC2C1C(=O)CCC2C(C)C
InChIInChI=1S/C12H18O/c1-7(2)9-4-5-11(13)12-8(3)6-10(9)12/h7,9-10,12H,3-6H2,1-2H3
InChIKeyCXTDTUDSEIZSPS-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.81
Rot. Bonds1

About 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one

8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one (PubChem CID 13300880) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one.

Molecular Properties

Compound Name8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
PubChem CID13300880
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one
SMILESC=C1CC2C1C(=O)CCC2C(C)C
InChIInChI=1S/C12H18O/c1-7(2)9-4-5-11(13)12-8(3)6-10(9)12/h7,9-10,12H,3-6H2,1-2H3
InChIKeyCXTDTUDSEIZSPS-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
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

(5aR,6R,9aS)-6-propan-2-yl-5,5a,6,7,8,9a-hexahydro-4H-benzo[g][1]benzofuran-9-one
CID 102209636
(3S,3aR,4S,7aR)-3-ethyl-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 162880118
cis-(3S,4R)-3,4-di(propan-2-yl)cyclohexan-1-one
CID 121421968
(3S,3aS,4S,7aR)-3-[(1S)-1-hydroxyethyl]-7-methylidene-4-propan-2-yl-3,3a,4,5,6,7a-hexahydro-1H-inden-2-one
CID 14414551
(3aS,4S,6aR)-4-propan-2-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10419568
cis-(3S,4S)-3-ethenyl-4-propan-2-ylcyclohexan-1-one
CID 14007129
(4aR,5S,8aS)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 637423
(3aR,6aR)-3-methyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-one
CID 90021552
(3S,4aS,5R,8aR)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-8-methylidene-1,3,4,4a,5,6,7,8a-octahydronaphthalen-2-one
CID 163194925
4-propan-2-yl-3-propan-2-yloxycyclohexan-1-one
CID 165497021
cis-(2R,3S)-3-methyl-2-propan-2-ylcyclopentan-1-one
CID 14379837
ethane;ethene;2-methylidene-4-propan-2-ylbicyclo[3.2.0]heptane;propane
CID 143370026

Frequently Asked Questions

What is the IUPAC name of 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one?
The IUPAC name of 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one (CID 13300880) is 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one.
What is the SMILES notation for 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one?
The canonical SMILES for 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one is C=C1CC2C1C(=O)CCC2C(C)C.
What is the InChIKey of 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one?
The InChIKey is CXTDTUDSEIZSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-7(2)9-4-5-11(13)12-8(3)6-10(9)12/h7,9-10,12H,3-6H2,1-2H3.
What are the key properties of 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one?
8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one has a molecular weight of 178.27 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methylidene-5-propan-2-ylbicyclo[4.2.0]octan-2-one is sourced from PubChem (CID 13300880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).