3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene

C31H50 — CID 145407373

IUPAC3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene
SMILESC=C.C=C/C=C(\C=C/C)C1(C2=CCC=C2)CC(C)(C)C(C=C)=C1C=C.CC.CC.CC
InChIInChI=1S/C23H28.3C2H6.C2H4/c1-7-13-18(14-8-2)23(19-15-11-12-16-19)17-22(5,6)20(9-3)21(23)10-4;4*1-2/h7-11,13-16H,1,3-4,12,17H2,2,5-6H3;3*1-2H3;1-2H2/b14-8-,18-13+;;;;
InChIKeyWVGQQIVLJFZQEW-JJMAMKPFSA-N
MW422.74 g/mol
LogP10.53
Rot. Bonds6

About 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene

3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene (PubChem CID 145407373) has the molecular formula C31H50 and a molecular weight of 422.74 g/mol. Its IUPAC name is 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene.

Molecular Properties

Compound Name3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene
PubChem CID145407373
Molecular FormulaC31H50
Molecular Weight422.74 g/mol
Exact Mass422.39
IUPAC Name3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene
SMILESC=C.C=C/C=C(\C=C/C)C1(C2=CCC=C2)CC(C)(C)C(C=C)=C1C=C.CC.CC.CC
InChIInChI=1S/C23H28.3C2H6.C2H4/c1-7-13-18(14-8-2)23(19-15-11-12-16-19)17-22(5,6)20(9-3)21(23)10-4;4*1-2/h7-11,13-16H,1,3-4,12,17H2,2,5-6H3;3*1-2H3;1-2H2/b14-8-,18-13+;;;;
InChIKeyWVGQQIVLJFZQEW-JJMAMKPFSA-N
XLogP10.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-ethenyl-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,3-dimethyl-2-[(Z)-prop-1-enyl]cyclopentene
CID 145407369
ethane;2-[1-[(3E)-hexa-1,3,5-trien-3-yl]cyclopentyl]cyclopenta-1,3-diene
CID 145055342
ethane;methyl 1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclopent-3-ene-1-carboxylate
CID 142826813
ethane;2-[1-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclopentyl]cyclohepta-1,3,5-triene;methane
CID 145162822
(2E)-1-cyclohepta-1,3,6-trien-1-yl-2-ethenylpenta-2,4-dien-1-one;ethane
CID 155599989
(E)-1-[3-ethenyl-4-[(E)-2-hydroxyprop-1-enyl]-2,2,7,7,8-pentamethylspiro[4.4]nona-3,8-dien-9-yl]prop-1-en-2-ol
CID 137475094
4-[1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-3,3,5-trimethylcyclohexyl]-1-methylpyridin-1-ium
CID 170600539
4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]piperidine-4-carbonitrile
CID 143443266
3-ethenyl-2-methyl-4-[(Z)-prop-1-enyl]cyclohepta-1,3,5-triene
CID 156829668
1-cyclopenta-1,4-dien-1-ylcyclopropan-1-ol
CID 163697301
1-[(3E,5Z)-hepta-1,3,5-trien-4-yl]cyclohexane-1-carboxylic acid
CID 130335871
N-[(3E,5Z)-hepta-1,3,5-trien-4-yl]thiohydroxylamine
CID 143724474

Frequently Asked Questions

What is the IUPAC name of 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene?
The IUPAC name of 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene (CID 145407373) is 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene.
What is the SMILES notation for 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene?
The canonical SMILES for 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene is C=C.C=C/C=C(\C=C/C)C1(C2=CCC=C2)CC(C)(C)C(C=C)=C1C=C.CC.CC.CC.
What is the InChIKey of 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene?
The InChIKey is WVGQQIVLJFZQEW-JJMAMKPFSA-N. The full InChI is InChI=1S/C23H28.3C2H6.C2H4/c1-7-13-18(14-8-2)23(19-15-11-12-16-19)17-22(5,6)20(9-3)21(23)10-4;4*1-2/h7-11,13-16H,1,3-4,12,17H2,2,5-6H3;3*1-2H3;1-2H2/b14-8-,18-13+;;;;.
What are the key properties of 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene?
3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene has a molecular weight of 422.74 g/mol, XLogP of 10.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopenta-1,4-dien-1-yl-1,2-bis(ethenyl)-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5,5-dimethylcyclopentene;ethane;ethene is sourced from PubChem (CID 145407373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).