1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

C13H20 — CID 162270602

IUPAC1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC=CC1CC(C=C)C2CC(C)CC12
InChIInChI=1S/C13H20/c1-4-10-8-11(5-2)13-7-9(3)6-12(10)13/h4-5,9-13H,1-2,6-8H2,3H3
InChIKeyXSEHYRCVADWMKP-UHFFFAOYSA-N
MW176.30 g/mol
LogP3.66
Rot. Bonds2

About 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene

1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (PubChem CID 162270602) has the molecular formula C13H20 and a molecular weight of 176.30 g/mol. Its IUPAC name is 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.

Molecular Properties

Compound Name1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
PubChem CID162270602
Molecular FormulaC13H20
Molecular Weight176.30 g/mol
Exact Mass176.16
IUPAC Name1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene
SMILESC=CC1CC(C=C)C2CC(C)CC12
InChIInChI=1S/C13H20/c1-4-10-8-11(5-2)13-7-9(3)6-12(10)13/h4-5,9-13H,1-2,6-8H2,3H3
InChIKeyXSEHYRCVADWMKP-UHFFFAOYSA-N
XLogP3.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis(ethenyl)bicyclo[3.1.0]hexane
CID 157434965
1,2,4-tris(ethenyl)-5-methylcyclohexane
CID 91133944
2-ethenyl-4-methylcyclopentan-1-ol
CID 142139319
(1S,2R,4S,5R,6S)-6-ethenyltricyclo[3.2.1.02,4]octane
CID 143370752
7-methyltricyclo[3.3.0.02,4]octane
CID 154523020
1-(3,3-dimethylbut-1-enyl)-2-ethenyl-4-methylcyclopentane
CID 123506787
2-ethenyl-5-methylcyclohexan-1-ol
CID 58534305
1-(6-ethenyl-3-methyl-2-bicyclo[2.2.1]heptanyl)propan-1-ol
CID 89185365
(1S,4R,6S,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4R,6S,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10R)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane;(1S,4S,6R,9S,10S)-10-ethenyl-5-oxatetracyclo[7.2.1.02,8.04,6]dodecane
CID 159189434
(1S,5R)-3-methylbicyclo[3.1.0]hexane-6-carbaldehyde
CID 162077883
1-ethenyl-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl)-4-methylcyclopentane
CID 130218430
2-vinylcyclopropyl silane
CID 154724301

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The IUPAC name of 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene (CID 162270602) is 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene.
What is the SMILES notation for 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The canonical SMILES for 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is C=CC1CC(C=C)C2CC(C)CC12.
What is the InChIKey of 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
The InChIKey is XSEHYRCVADWMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20/c1-4-10-8-11(5-2)13-7-9(3)6-12(10)13/h4-5,9-13H,1-2,6-8H2,3H3.
What are the key properties of 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene?
1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene has a molecular weight of 176.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(ethenyl)-5-methyl-1,2,3,3a,4,5,6,6a-octahydropentalene is sourced from PubChem (CID 162270602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).