1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene

C21H28 — CID 161165849

IUPAC1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESC=CC1CC(C=CC2CC(C)C3CC=CC23)C2CC=CC12
InChIInChI=1S/C21H28/c1-3-15-13-17(21-9-5-7-19(15)21)11-10-16-12-14(2)18-6-4-8-20(16)18/h3-5,7-8,10-11,14-21H,1,6,9,12-13H2,2H3
InChIKeyBCOBKPVDWCBYNZ-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.41
Rot. Bonds3

About 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene

1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene (PubChem CID 161165849) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene.

Molecular Properties

Compound Name1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
PubChem CID161165849
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Name1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
SMILESC=CC1CC(C=CC2CC(C)C3CC=CC23)C2CC=CC12
InChIInChI=1S/C21H28/c1-3-15-13-17(21-9-5-7-19(15)21)11-10-16-12-14(2)18-6-4-8-20(16)18/h3-5,7-8,10-11,14-21H,1,6,9,12-13H2,2H3
InChIKeyBCOBKPVDWCBYNZ-UHFFFAOYSA-N
XLogP5.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.41
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

1-ethenyl-3-[(Z)-2-[4-ethenyl-2,3-bis[(E)-2-(3-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethenyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 164775813
[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
CID 11032177
(1S,3R)-1-[(Z)-2-[(1R,3R)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-3-[(Z)-2-[(1S,3R)-3-[(Z)-2-[(1S,3S)-3-ethyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalene
CID 176762705
8-[(Z)-2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-10-[(Z)-2-[3-[2-[10-(2-methylcyclobutyl)-8-tricyclo[5.3.0.02,5]decanyl]cyclobutyl]-1,2,3,3a,6,6a-hexahydropentalen-1-yl]ethenyl]tricyclo[5.3.0.02,5]decane
CID 155639943
3-[(Z)-2-[2,4-bis(ethenyl)-3-prop-2-enylcyclopentyl]ethenyl]-1-ethenyl-1,2,3,3a,4,6a-hexahydropentalene;dideuteriomethylphosphane;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 165026935
1-[(E)-2-cyclohex-3-en-1-ylethenyl]-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalene;4-ethenylcyclohexene;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 158812642
(E)-4-[3-(2-methylprop-1-enyl)-1,2,3,3a,4,6a-hexahydropentalen-1-yl]but-3-en-1-ol
CID 156683048
2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)propanal
CID 170362856
1-methyl-2-[1-methyl-4-[(E)-2-[3-[(E)-2-[2-[(E)-3-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)prop-2-enyl]-3,4-bis[(E)-prop-1-enyl]cyclopentyl]ethenyl]-1,2,3,3a,4,6a-hexahydropentalen-1-yl]ethenyl]-6-[(E)-2-[3-[(E)-prop-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]ethenyl]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,6-bis[(E)-prop-1-enyl]-1,2,3,3a,4,5,6,6a-octahydropentalene;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 159823803
2-[4-ethenyl-2-[(Z)-2-[3-ethenyl-4-[(Z)-2-(3-ethenyl-1,2,3,3a,6,6a-hexahydropentalen-1-yl)ethenyl]-2-prop-2-enylcyclopentyl]ethenyl]-1-methylcyclopentyl]ethyl-dimethylazanium
CID 58301036
ethyl 2-ethyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-5-[2-[3-[2-(4-prop-2-enoyloxyphenyl)ethenyl]cyclopentyl]ethenyl]cyclopentane-1-carboxylate
CID 161229339
1,2,4-tris(ethenyl)-5-methylcyclohexane
CID 91133944

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?
The IUPAC name of 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene (CID 161165849) is 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene.
What is the SMILES notation for 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?
The canonical SMILES for 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene is C=CC1CC(C=CC2CC(C)C3CC=CC23)C2CC=CC12.
What is the InChIKey of 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?
The InChIKey is BCOBKPVDWCBYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28/c1-3-15-13-17(21-9-5-7-19(15)21)11-10-16-12-14(2)18-6-4-8-20(16)18/h3-5,7-8,10-11,14-21H,1,6,9,12-13H2,2H3.
What are the key properties of 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene?
1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene has a molecular weight of 280.45 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-3-[2-(3-methyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl)ethenyl]-1,2,3,3a,4,6a-hexahydropentalene is sourced from PubChem (CID 161165849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).