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

C26H44 — CID 174103814

IUPAC1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1c(CCCCCC(C)(C)C)ccc(CCCCCC2(C)CC2)c1C
InChIInChI=1S/C26H44/c1-21-22(2)24(14-10-8-12-18-26(6)19-20-26)16-15-23(21)13-9-7-11-17-25(3,4)5/h15-16H,7-14,17-20H2,1-6H3
InChIKeyQNTCGPKAOPHBTC-UHFFFAOYSA-N
MW356.64 g/mol
LogP8.36
Rot. Bonds11

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

1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene (PubChem CID 174103814) has the molecular formula C26H44 and a molecular weight of 356.64 g/mol. Its IUPAC name is 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene.

Molecular Properties

Compound Name1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
PubChem CID174103814
Molecular FormulaC26H44
Molecular Weight356.64 g/mol
Exact Mass356.34
IUPAC Name1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene
SMILESCc1c(CCCCCC(C)(C)C)ccc(CCCCCC2(C)CC2)c1C
InChIInChI=1S/C26H44/c1-21-22(2)24(14-10-8-12-18-26(6)19-20-26)16-15-23(21)13-9-7-11-17-25(3,4)5/h15-16H,7-14,17-20H2,1-6H3
InChIKeyQNTCGPKAOPHBTC-UHFFFAOYSA-N
XLogP8.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 58.36
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-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene?
The IUPAC name of 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene (CID 174103814) is 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene.
What is the SMILES notation for 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene?
The canonical SMILES for 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene is Cc1c(CCCCCC(C)(C)C)ccc(CCCCCC2(C)CC2)c1C.
What is the InChIKey of 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene?
The InChIKey is QNTCGPKAOPHBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44/c1-21-22(2)24(14-10-8-12-18-26(6)19-20-26)16-15-23(21)13-9-7-11-17-25(3,4)5/h15-16H,7-14,17-20H2,1-6H3.
What are the key properties of 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene?
1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene has a molecular weight of 356.64 g/mol, XLogP of 8.36, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylheptyl)-2,3-dimethyl-4-[5-(1-methylcyclopropyl)pentyl]benzene is sourced from PubChem (CID 174103814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).