1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene

C26H32 — CID 140629847

IUPAC1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
SMILESCCC(C)C1=CCC(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)=C1
InChIInChI=1S/C26H32/c1-7-21(6)22-8-9-23(16-22)26(24-12-17(2)10-18(3)13-24)25-14-19(4)11-20(5)15-25/h8,10-16,21,26H,7,9H2,1-6H3
InChIKeyVDHJYEUTOGFOTG-UHFFFAOYSA-N
MW344.54 g/mol
LogP7.35
Rot. Bonds5

About 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene

1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene (PubChem CID 140629847) has the molecular formula C26H32 and a molecular weight of 344.54 g/mol. Its IUPAC name is 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene.

Molecular Properties

Compound Name1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
PubChem CID140629847
Molecular FormulaC26H32
Molecular Weight344.54 g/mol
Exact Mass344.25
IUPAC Name1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene
SMILESCCC(C)C1=CCC(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)=C1
InChIInChI=1S/C26H32/c1-7-21(6)22-8-9-23(16-22)26(24-12-17(2)10-18(3)13-24)25-14-19(4)11-20(5)15-25/h8,10-16,21,26H,7,9H2,1-6H3
InChIKeyVDHJYEUTOGFOTG-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene with MolForge

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Related Compounds

1-[(2R)-butan-2-yl]-3,5-dimethylbenzene
CID 145157940
1-methyl-3-[(3-methylphenyl)-(3-propylcyclopenta-1,3-dien-1-yl)methyl]benzene
CID 123514091
2-methylbutane;1,3,5-trimethylbenzene
CID 162176469
1-[1-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928
2-(3,5-dimethylphenyl)propan-1-amine
CID 79003874
5-(3,5-dimethylphenyl)hexane-2,3-diol
CID 83922432
1,4-di(butan-2-yl)-2-methylbenzene
CID 58616694
1-[(3,5-dimethylphenyl)-(2-methylcyclopenta-1,3-dien-1-yl)methyl]-3,5-dimethylbenzene
CID 123910588
1,3-dimethyl-5-tetradecan-2-ylbenzene
CID 54014931
1-(3,5-dimethylphenyl)-2-ethylbutan-1-ol
CID 63894692
2-butan-2-yl-1,3,5-trimethylbenzene;ethane;propane
CID 176709600
1-(4-butan-2-ylcyclopenta-1,4-dien-1-yl)-4-propylbenzene
CID 139812655

Frequently Asked Questions

What is the IUPAC name of 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The IUPAC name of 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene (CID 140629847) is 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene.
What is the SMILES notation for 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The canonical SMILES for 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene is CCC(C)C1=CCC(C(c2cc(C)cc(C)c2)c2cc(C)cc(C)c2)=C1.
What is the InChIKey of 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
The InChIKey is VDHJYEUTOGFOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32/c1-7-21(6)22-8-9-23(16-22)26(24-12-17(2)10-18(3)13-24)25-14-19(4)11-20(5)15-25/h8,10-16,21,26H,7,9H2,1-6H3.
What are the key properties of 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene?
1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene has a molecular weight of 344.54 g/mol, XLogP of 7.35, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-butan-2-ylcyclopenta-1,3-dien-1-yl)-(3,5-dimethylphenyl)methyl]-3,5-dimethylbenzene is sourced from PubChem (CID 140629847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).