2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene

C28H48 — CID 164595127

IUPAC2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCC2(C)CC2)c1C
InChIInChI=1S/C28H48/c1-22-21-23(2)25(15-11-8-9-13-17-27(4,5)6)26(24(22)3)16-12-10-14-18-28(7)19-20-28/h21H,8-20H2,1-7H3
InChIKeyBALXEBIORFITFA-UHFFFAOYSA-N
MW384.69 g/mol
LogP9.05
Rot. Bonds12

About 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene

2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene (PubChem CID 164595127) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene.

Molecular Properties

Compound Name2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
PubChem CID164595127
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCC2(C)CC2)c1C
InChIInChI=1S/C28H48/c1-22-21-23(2)25(15-11-8-9-13-17-27(4,5)6)26(24(22)3)16-12-10-14-18-28(7)19-20-28/h21H,8-20H2,1-7H3
InChIKeyBALXEBIORFITFA-UHFFFAOYSA-N
XLogP9.05
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.05
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

2,3-bis(7,7-dimethyloctyl)-1,4,5-trimethylbenzene
CID 164594979
2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595096
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
CID 174103814
1-(6,6-dimethylheptyl)-1-methylcyclopropane
CID 123317672
4-(7,7-dimethyloctyl)-2-methyl-1-[4-(1-methylcyclopropyl)butyl]benzene
CID 174103795
4-(5,5-dimethylhexyl)-5-[5-(1-methylcyclopropyl)pentyl]benzene-1,2,3-triol
CID 170103959
6-(5,5-dimethylhexyl)-5-[4-(1-methylcyclopropyl)butyl]benzene-1,2,4-triol
CID 170103912
1-(7,7-dimethyloctyl)-2-[5-(1-methylcyclopropyl)pentyl]benzene
CID 164595052
4-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,3-diol
CID 170103789
2-(6,6-dimethylheptyl)-6-[5-(1-methylcyclopropyl)pentyl]benzene-1,4-diol
CID 170103788
1-[6-[2-(7-carboxy-7-methyloctyl)-3,4,6-trimethylphenyl]hexyl]cyclopropane-1-carboxylic acid
CID 155771094
4-(5,5-dimethylhexyl)-3-[5-(1-methylcyclopropyl)pentyl]benzene-1,2-diol
CID 170103950

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene?
The IUPAC name of 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene (CID 164595127) is 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene.
What is the SMILES notation for 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene?
The canonical SMILES for 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene is Cc1cc(C)c(CCCCCCC(C)(C)C)c(CCCCCC2(C)CC2)c1C.
What is the InChIKey of 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene?
The InChIKey is BALXEBIORFITFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-22-21-23(2)25(15-11-8-9-13-17-27(4,5)6)26(24(22)3)16-12-10-14-18-28(7)19-20-28/h21H,8-20H2,1-7H3.
What are the key properties of 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene?
2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene has a molecular weight of 384.69 g/mol, XLogP of 9.05, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyloctyl)-1,4,5-trimethyl-3-[5-(1-methylcyclopropyl)pentyl]benzene is sourced from PubChem (CID 164595127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).