2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene

C35H54 — CID 153445171

IUPAC2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene
SMILESC=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CCC(CC)CC2)c(CC2=CC(C(C)(C)C)=CC2)c1
InChIInChI=1S/C35H54/c1-10-27-11-14-29(15-12-27)34(20-25(4)5)33-18-16-30(26(6)19-24(2)3)23-31(33)21-28-13-17-32(22-28)35(7,8)9/h16-18,22-23,25-27,29,34H,2,10-15,19-21H2,1,3-9H3/t26-,27?,29?,34?/m1/s1
InChIKeySRCUYJFJKFQSJS-ORCGGNHRSA-N
MW474.82 g/mol
LogP10.95
Rot. Bonds10

About 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene

2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene (PubChem CID 153445171) has the molecular formula C35H54 and a molecular weight of 474.82 g/mol. Its IUPAC name is 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene.

Molecular Properties

Compound Name2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene
PubChem CID153445171
Molecular FormulaC35H54
Molecular Weight474.82 g/mol
Exact Mass474.42
IUPAC Name2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene
SMILESC=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CCC(CC)CC2)c(CC2=CC(C(C)(C)C)=CC2)c1
InChIInChI=1S/C35H54/c1-10-27-11-14-29(15-12-27)34(20-25(4)5)33-18-16-30(26(6)19-24(2)3)23-31(33)21-28-13-17-32(22-28)35(7,8)9/h16-18,22-23,25-27,29,34H,2,10-15,19-21H2,1,3-9H3/t26-,27?,29?,34?/m1/s1
InChIKeySRCUYJFJKFQSJS-ORCGGNHRSA-N
XLogP10.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.82
LogP ≤ 510.95
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-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(3,3-dimethylcyclobutyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene
CID 153445142
[(4-tert-butylphenyl)-(4-ethylcyclohexyl)methyl]hydrazine
CID 105231567
1-(4-ethylcyclohexyl)ethylbenzene
CID 154060527
1-(4-ethylcyclohexyl)-2,2-dimethylpropan-1-ol
CID 64748582
1-(4-tert-butylphenyl)-1-(3-ethylcyclopentyl)-N-methylmethanamine
CID 65412580
1-(4-ethylcyclohexyl)-2-methyl-2-phenylpropan-1-amine
CID 64775859
1-ethyl-4-(5-methylhexan-3-yl)cyclohexane
CID 123334269
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-ethylcyclohexyl)methyl]methanamine
CID 63451555
4-methylpent-4-en-2-ylcyclopropane
CID 123136187
4-[1-(4-ethylcyclohexyl)but-3-enyl]benzonitrile
CID 19767197
2,4-dimethylpentane;1,4-di(propan-2-yl)benzene;1,4-di(propan-2-yl)cyclohexane
CID 167589359
(4-ethylcyclohexyl)-(4-methoxyphenyl)methanol
CID 64749359

Frequently Asked Questions

What is the IUPAC name of 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene?
The IUPAC name of 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene (CID 153445171) is 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene.
What is the SMILES notation for 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene?
The canonical SMILES for 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene is C=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CCC(CC)CC2)c(CC2=CC(C(C)(C)C)=CC2)c1.
What is the InChIKey of 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene?
The InChIKey is SRCUYJFJKFQSJS-ORCGGNHRSA-N. The full InChI is InChI=1S/C35H54/c1-10-27-11-14-29(15-12-27)34(20-25(4)5)33-18-16-30(26(6)19-24(2)3)23-31(33)21-28-13-17-32(22-28)35(7,8)9/h16-18,22-23,25-27,29,34H,2,10-15,19-21H2,1,3-9H3/t26-,27?,29?,34?/m1/s1.
What are the key properties of 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene?
2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene has a molecular weight of 474.82 g/mol, XLogP of 10.95, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-tert-butylcyclopenta-1,3-dien-1-yl)methyl]-1-[1-(4-ethylcyclohexyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene is sourced from PubChem (CID 153445171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).