2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene

C27H46 — CID 164595096

IUPAC2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1cc(CCCCCC2(C)CC2)c(C)c(C)c1CCCCCC(C)(C)C
InChIInChI=1S/C27H46/c1-21-20-24(14-10-8-13-17-27(7)18-19-27)22(2)23(3)25(21)15-11-9-12-16-26(4,5)6/h20H,8-19H2,1-7H3
InChIKeyYDEWTJVBSHZTGE-UHFFFAOYSA-N
MW370.67 g/mol
LogP8.66
Rot. Bonds11

About 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene

2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene (PubChem CID 164595096) has the molecular formula C27H46 and a molecular weight of 370.67 g/mol. Its IUPAC name is 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene.

Molecular Properties

Compound Name2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
PubChem CID164595096
Molecular FormulaC27H46
Molecular Weight370.67 g/mol
Exact Mass370.36
IUPAC Name2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1cc(CCCCCC2(C)CC2)c(C)c(C)c1CCCCCC(C)(C)C
InChIInChI=1S/C27H46/c1-21-20-24(14-10-8-13-17-27(7)18-19-27)22(2)23(3)25(21)15-11-9-12-16-26(4,5)6/h20H,8-19H2,1-7H3
InChIKeyYDEWTJVBSHZTGE-UHFFFAOYSA-N
XLogP8.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.67
LogP ≤ 58.66
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 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene?
The IUPAC name of 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene (CID 164595096) is 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene.
What is the SMILES notation for 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene?
The canonical SMILES for 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene is Cc1cc(CCCCCC2(C)CC2)c(C)c(C)c1CCCCCC(C)(C)C.
What is the InChIKey of 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene?
The InChIKey is YDEWTJVBSHZTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46/c1-21-20-24(14-10-8-13-17-27(7)18-19-27)22(2)23(3)25(21)15-11-9-12-16-26(4,5)6/h20H,8-19H2,1-7H3.
What are the key properties of 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene?
2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene has a molecular weight of 370.67 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethylheptyl)-1,3,4-trimethyl-5-[5-(1-methylcyclopropyl)pentyl]benzene is sourced from PubChem (CID 164595096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).