4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene

C24H36 — CID 143107191

IUPAC4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene
SMILESCCC(CC)(CC1=CC=CCC1)c1ccc(CC(C)(C)C)c(C)c1
InChIInChI=1S/C24H36/c1-7-24(8-2,17-20-12-10-9-11-13-20)22-15-14-21(19(3)16-22)18-23(4,5)6/h9-10,12,14-16H,7-8,11,13,17-18H2,1-6H3
InChIKeyDWAVTFYUJRTPRN-UHFFFAOYSA-N
MW324.55 g/mol
LogP7.31
Rot. Bonds6

About 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene

4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene (PubChem CID 143107191) has the molecular formula C24H36 and a molecular weight of 324.55 g/mol. Its IUPAC name is 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene.

Molecular Properties

Compound Name4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene
PubChem CID143107191
Molecular FormulaC24H36
Molecular Weight324.55 g/mol
Exact Mass324.28
IUPAC Name4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene
SMILESCCC(CC)(CC1=CC=CCC1)c1ccc(CC(C)(C)C)c(C)c1
InChIInChI=1S/C24H36/c1-7-24(8-2,17-20-12-10-9-11-13-20)22-15-14-21(19(3)16-22)18-23(4,5)6/h9-10,12,14-16H,7-8,11,13,17-18H2,1-6H3
InChIKeyDWAVTFYUJRTPRN-UHFFFAOYSA-N
XLogP7.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene?
The IUPAC name of 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene (CID 143107191) is 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene.
What is the SMILES notation for 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene?
The canonical SMILES for 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene is CCC(CC)(CC1=CC=CCC1)c1ccc(CC(C)(C)C)c(C)c1.
What is the InChIKey of 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene?
The InChIKey is DWAVTFYUJRTPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36/c1-7-24(8-2,17-20-12-10-9-11-13-20)22-15-14-21(19(3)16-22)18-23(4,5)6/h9-10,12,14-16H,7-8,11,13,17-18H2,1-6H3.
What are the key properties of 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene?
4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene has a molecular weight of 324.55 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexa-1,3-dien-1-ylmethyl)pentan-3-yl]-1-(2,2-dimethylpropyl)-2-methylbenzene is sourced from PubChem (CID 143107191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).