4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene

C25H42 — CID 174103795

IUPAC4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
SMILESCc1cc(CCCCCCC(C)(C)C)ccc1CCCCC1(C)CC1
InChIInChI=1S/C25H42/c1-21-20-22(12-8-6-7-10-16-24(2,3)4)14-15-23(21)13-9-11-17-25(5)18-19-25/h14-15,20H,6-13,16-19H2,1-5H3
InChIKeyCIBJMQIKIBBPTH-UHFFFAOYSA-N
MW342.61 g/mol
LogP8.05
Rot. Bonds11

About 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene

4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene (PubChem CID 174103795) has the molecular formula C25H42 and a molecular weight of 342.61 g/mol. Its IUPAC name is 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene.

Molecular Properties

Compound Name4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
PubChem CID174103795
Molecular FormulaC25H42
Molecular Weight342.61 g/mol
Exact Mass342.33
IUPAC Name4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
SMILESCc1cc(CCCCCCC(C)(C)C)ccc1CCCCC1(C)CC1
InChIInChI=1S/C25H42/c1-21-20-22(12-8-6-7-10-16-24(2,3)4)14-15-23(21)13-9-11-17-25(5)18-19-25/h14-15,20H,6-13,16-19H2,1-5H3
InChIKeyCIBJMQIKIBBPTH-UHFFFAOYSA-N
XLogP8.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814
2-(5,5-dimethylhexyl)-4-[5-(1-methylcyclopropyl)pentyl]phenol
CID 170103693
1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595052
4-(7,7-dimethyloctyl)-3-[6-(1-methylcyclopropyl)hexyl]phenol
CID 170103963
2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595096
4-(10,10-dimethylundecyl)-1,2-dimethylbenzene
CID 150895968
3-(5,5-dimethylhexyl)-4-[4-(1-methylcyclopropyl)butyl]phenol
CID 170103904
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950
3-(7,7-dimethyloctyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2-diol
CID 170103753
3-(6,6-dimethylheptyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2-diol
CID 170103778
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595127

Frequently Asked Questions

What is the IUPAC name of 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene?
The IUPAC name of 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene (CID 174103795) is 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene.
What is the SMILES notation for 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene?
The canonical SMILES for 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene is Cc1cc(CCCCCCC(C)(C)C)ccc1CCCCC1(C)CC1.
What is the InChIKey of 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene?
The InChIKey is CIBJMQIKIBBPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42/c1-21-20-22(12-8-6-7-10-16-24(2,3)4)14-15-23(21)13-9-11-17-25(5)18-19-25/h14-15,20H,6-13,16-19H2,1-5H3.
What are the key properties of 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene?
4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene has a molecular weight of 342.61 g/mol, XLogP of 8.05, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene is sourced from PubChem (CID 174103795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).