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

C36H48 — CID 158812642

IUPAC1-[(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
SMILESC1=CC2C3C=CC(C3)C2C1.C=CC1CC(/C=C/C2CC=CCC2)C2C=CCC12.C=CC1CC=CCC1
InChIInChI=1S/C18H24.C10H12.C8H12/c1-2-15-13-16(18-10-6-9-17(15)18)12-11-14-7-4-3-5-8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8/h2-4,6,10-12,14-18H,1,5,7-9,13H2;1-2,4-5,7-10H,3,6H2;2-4,8H,1,5-7H2/b12-11+;;
InChIKeyIUWMHVDEYZEEOQ-YHPRVSEPSA-N
MW480.78 g/mol
LogP9.83
Rot. Bonds4

About 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

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 (PubChem CID 158812642) has the molecular formula C36H48 and a molecular weight of 480.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID158812642
Molecular FormulaC36H48
Molecular Weight480.78 g/mol
Exact Mass480.38
IUPAC Name1-[(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
SMILESC1=CC2C3C=CC(C3)C2C1.C=CC1CC(/C=C/C2CC=CCC2)C2C=CCC12.C=CC1CC=CCC1
InChIInChI=1S/C18H24.C10H12.C8H12/c1-2-15-13-16(18-10-6-9-17(15)18)12-11-14-7-4-3-5-8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8/h2-4,6,10-12,14-18H,1,5,7-9,13H2;1-2,4-5,7-10H,3,6H2;2-4,8H,1,5-7H2/b12-11+;;
InChIKeyIUWMHVDEYZEEOQ-YHPRVSEPSA-N
XLogP9.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(1R,2R,6R,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 45356248
(1S,2S,6S,7S)-tricyclo[5.2.1.02,6]deca-3,8-diene
CID 98111802
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
tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173155873
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
[(E)-3-[(1S,3R,3aS,6aR)-3-ethenyl-1,2,3,3a,4,6a-hexahydropentalen-1-yl]prop-2-enyl]-trimethylsilane
CID 11032177
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
formaldehyde;tricyclo[5.2.1.02,6]deca-3,8-diene;zirconium
CID 173371153
platinum(2+);tricyclo[5.2.1.02,6]deca-3,8-diene;dibromide
CID 23454665
4-ethenylcyclohexene;bis(oxygen(2-));titanium(4+)
CID 162256145
4-ethenylcyclohexene;hexa-1,5-diene
CID 18984285
1,1'-biphenyl;tricyclo[5.2.1.02,6]deca-3,8-diene
CID 173347258

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2C3C=CC(C3)C2C1.C=CC1CC(/C=C/C2CC=CCC2)C2C=CCC12.C=CC1CC=CCC1.
What is the InChIKey of 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?
The InChIKey is IUWMHVDEYZEEOQ-YHPRVSEPSA-N. The full InChI is InChI=1S/C18H24.C10H12.C8H12/c1-2-15-13-16(18-10-6-9-17(15)18)12-11-14-7-4-3-5-8-14;1-2-9-7-4-5-8(6-7)10(9)3-1;1-2-8-6-4-3-5-7-8/h2-4,6,10-12,14-18H,1,5,7-9,13H2;1-2,4-5,7-10H,3,6H2;2-4,8H,1,5-7H2/b12-11+;;.
What are the key properties of 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?
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 has a molecular weight of 480.78 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158812642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).