1-methyl-3,5-di(pentadecyl)benzene

C37H68 — CID 58289216

IUPAC1-methyl-3,5-di(pentadecyl)benzene
SMILESCCCCCCCCCCCCCCCc1cc(C)cc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C37H68/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-32-35(3)33-37(34-36)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyCOPDJYLMIRHYNP-UHFFFAOYSA-N
MW512.95 g/mol
LogP13.26
Rot. Bonds28

About 1-methyl-3,5-di(pentadecyl)benzene

1-methyl-3,5-di(pentadecyl)benzene (PubChem CID 58289216) has the molecular formula C37H68 and a molecular weight of 512.95 g/mol. Its IUPAC name is 1-methyl-3,5-di(pentadecyl)benzene.

Molecular Properties

Compound Name1-methyl-3,5-di(pentadecyl)benzene
PubChem CID58289216
Molecular FormulaC37H68
Molecular Weight512.95 g/mol
Exact Mass512.53
IUPAC Name1-methyl-3,5-di(pentadecyl)benzene
SMILESCCCCCCCCCCCCCCCc1cc(C)cc(CCCCCCCCCCCCCCC)c1
InChIInChI=1S/C37H68/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-32-35(3)33-37(34-36)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3
InChIKeyCOPDJYLMIRHYNP-UHFFFAOYSA-N
XLogP13.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.95
LogP ≤ 513.26
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-ethyl-3-methyl-5-pentylbenzene
CID 142401293
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723
1,3,5-tris[(E)-2-(3,5-dihexylphenyl)ethenyl]benzene
CID 101355748
1,3-bis(3-hexyl-5-methylphenyl)-5-iodobenzene
CID 122546399
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3,5-di(pentadecyl)benzene?
The IUPAC name of 1-methyl-3,5-di(pentadecyl)benzene (CID 58289216) is 1-methyl-3,5-di(pentadecyl)benzene.
What is the SMILES notation for 1-methyl-3,5-di(pentadecyl)benzene?
The canonical SMILES for 1-methyl-3,5-di(pentadecyl)benzene is CCCCCCCCCCCCCCCc1cc(C)cc(CCCCCCCCCCCCCCC)c1.
What is the InChIKey of 1-methyl-3,5-di(pentadecyl)benzene?
The InChIKey is COPDJYLMIRHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-36-32-35(3)33-37(34-36)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h32-34H,4-31H2,1-3H3.
What are the key properties of 1-methyl-3,5-di(pentadecyl)benzene?
1-methyl-3,5-di(pentadecyl)benzene has a molecular weight of 512.95 g/mol, XLogP of 13.26, 28 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3,5-di(pentadecyl)benzene is sourced from PubChem (CID 58289216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).