1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene

C25H42 — CID 164595052

IUPAC1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCC(C)(C)CCCCCCc1ccccc1CCCCCC1(C)CC1
InChIInChI=1S/C25H42/c1-24(2,3)18-12-6-5-8-14-22-16-10-11-17-23(22)15-9-7-13-19-25(4)20-21-25/h10-11,16-17H,5-9,12-15,18-21H2,1-4H3
InChIKeyIUCVOYAEBOMOPD-UHFFFAOYSA-N
MW342.61 g/mol
LogP8.13
Rot. Bonds12

About 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene

1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene (PubChem CID 164595052) has the molecular formula C25H42 and a molecular weight of 342.61 g/mol. Its IUPAC name is 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene.

Molecular Properties

Compound Name1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
PubChem CID164595052
Molecular FormulaC25H42
Molecular Weight342.61 g/mol
Exact Mass342.33
IUPAC Name1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCC(C)(C)CCCCCCc1ccccc1CCCCCC1(C)CC1
InChIInChI=1S/C25H42/c1-24(2,3)18-12-6-5-8-14-22-16-10-11-17-23(22)15-9-7-13-19-25(4)20-21-25/h10-11,16-17H,5-9,12-15,18-21H2,1-4H3
InChIKeyIUCVOYAEBOMOPD-UHFFFAOYSA-N
XLogP8.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.61
LogP ≤ 58.13
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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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene?
The IUPAC name of 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene (CID 164595052) is 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene.
What is the SMILES notation for 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene?
The canonical SMILES for 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene is CC(C)(C)CCCCCCc1ccccc1CCCCCC1(C)CC1.
What is the InChIKey of 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene?
The InChIKey is IUCVOYAEBOMOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42/c1-24(2,3)18-12-6-5-8-14-22-16-10-11-17-23(22)15-9-7-13-19-25(4)20-21-25/h10-11,16-17H,5-9,12-15,18-21H2,1-4H3.
What are the key properties of 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene?
1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene has a molecular weight of 342.61 g/mol, XLogP of 8.13, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene is sourced from PubChem (CID 164595052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).