1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one

C13H18O — CID 70589965

IUPAC1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one
SMILESC=CC1C(=O)CCC2CCC(=C)CC21
InChIInChI=1S/C13H18O/c1-3-11-12-8-9(2)4-5-10(12)6-7-13(11)14/h3,10-12H,1-2,4-8H2
InChIKeyGNVLLKFQIHTBES-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.12
Rot. Bonds1

About 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one

1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one (PubChem CID 70589965) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one.

Molecular Properties

Compound Name1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one
PubChem CID70589965
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one
SMILESC=CC1C(=O)CCC2CCC(=C)CC21
InChIInChI=1S/C13H18O/c1-3-11-12-8-9(2)4-5-10(12)6-7-13(11)14/h3,10-12H,1-2,4-8H2
InChIKeyGNVLLKFQIHTBES-UHFFFAOYSA-N
XLogP3.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.12
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

(3aS,7R,7aS)-7-ethenyl-3,3a,4,6,7,7a-hexahydro-2H-indene-1,5-dione
CID 131197342
(1R,5R,6R)-6-ethenylbicyclo[3.1.0]hexan-2-one
CID 12534165
6-prop-2-enylbicyclo[3.1.0]hexan-2-one
CID 69069839
(1S,2S,6S)-2-methylbicyclo[4.2.0]octan-3-one
CID 95564790
1-ethenyl-3-methylidenecyclohexane
CID 146681743
cis-methyl (1R,2S)-2-cyclohexyl-4-methylidenecyclohexane-1-carboxylate
CID 178021701
(6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)phosphane
CID 58885312
(4aS,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-one
CID 131181852
6-methylidene-2,4a,5,7,8,8a-hexahydronaphthalen-1-one
CID 123297346
carbonic acid;prop-2-enyl (1R)-3-methylidenecyclopentane-1-carboxylate
CID 70114517
2-ethenyl-3-methylidenebicyclo[2.2.2]octane
CID 101051227
4-methylidenecyclohexane-1-carbaldehyde
CID 15818136

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one?
The IUPAC name of 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one (CID 70589965) is 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one.
What is the SMILES notation for 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one?
The canonical SMILES for 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one is C=CC1C(=O)CCC2CCC(=C)CC21.
What is the InChIKey of 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one?
The InChIKey is GNVLLKFQIHTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-3-11-12-8-9(2)4-5-10(12)6-7-13(11)14/h3,10-12H,1-2,4-8H2.
What are the key properties of 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one?
1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one has a molecular weight of 190.29 g/mol, XLogP of 3.12, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-7-methylidene-1,3,4,4a,5,6,8,8a-octahydronaphthalen-2-one is sourced from PubChem (CID 70589965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).