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

C33H50 — CID 153445142

IUPAC2-[(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
SMILESC=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CC(C)(C)C2)c(CC2=CC(C(C)(C)C)=CC2)c1
InChIInChI=1S/C33H50/c1-22(2)15-24(5)26-12-14-30(31(16-23(3)4)28-20-33(9,10)21-28)27(19-26)17-25-11-13-29(18-25)32(6,7)8/h12-14,18-19,23-24,28,31H,1,11,15-17,20-21H2,2-10H3/t24-,31?/m1/s1
InChIKeyXGPNVIPRQUXUFH-LZDHLTRGSA-N
MW446.76 g/mol
LogP10.17
Rot. Bonds9

About 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

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 (PubChem CID 153445142) has the molecular formula C33H50 and a molecular weight of 446.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID153445142
Molecular FormulaC33H50
Molecular Weight446.76 g/mol
Exact Mass446.39
IUPAC Name2-[(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
SMILESC=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CC(C)(C)C2)c(CC2=CC(C(C)(C)C)=CC2)c1
InChIInChI=1S/C33H50/c1-22(2)15-24(5)26-12-14-30(31(16-23(3)4)28-20-33(9,10)21-28)27(19-26)17-25-11-13-29(18-25)32(6,7)8/h12-14,18-19,23-24,28,31H,1,11,15-17,20-21H2,2-10H3/t24-,31?/m1/s1
InChIKeyXGPNVIPRQUXUFH-LZDHLTRGSA-N
XLogP10.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-methyl-4-[(2S)-4-methylpent-4-en-2-yl]benzene
CID 122401758
3-(3-tert-butyl-4-ethoxyphenyl)butanethioamide
CID 83934342
1-[(1R)-1-(4,4-dimethylcyclohexyl)-3-methylbutyl]-4-phenylbenzene
CID 145116245
4-chloro-1-(2,5-dimethylhex-1-en-3-yl)-2-ethylbenzene
CID 143316437
1-amino-4-(3-tert-butyl-4-ethoxyphenyl)pentan-2-ol
CID 83934400
2-ethyl-1-methyl-4-[(3S)-5-methylhex-5-en-3-yl]benzene
CID 155697638
N,3-dimethyl-1-[1-(2-methylpropyl)cyclopentyl]but-3-en-1-amine
CID 105003819
3-(4-tert-butylphenyl)-5-methylhexanoic acid
CID 112501917
(1R)-1-(4-ethylphenyl)-3-methylbut-3-en-1-amine
CID 171211237
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-3-methylbut-3-en-1-amine
CID 171216475

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C[C@@H](C)c1ccc(C(CC(C)C)C2CC(C)(C)C2)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-(3,3-dimethylcyclobutyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene?
The InChIKey is XGPNVIPRQUXUFH-LZDHLTRGSA-N. The full InChI is InChI=1S/C33H50/c1-22(2)15-24(5)26-12-14-30(31(16-23(3)4)28-20-33(9,10)21-28)27(19-26)17-25-11-13-29(18-25)32(6,7)8/h12-14,18-19,23-24,28,31H,1,11,15-17,20-21H2,2-10H3/t24-,31?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 446.76 g/mol, XLogP of 10.17, 9 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-(3,3-dimethylcyclobutyl)-3-methylbutyl]-4-[(2R)-4-methylpent-4-en-2-yl]benzene is sourced from PubChem (CID 153445142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).