1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene

C31H48 — CID 20659544

IUPAC1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(C)c(Cc2cc(CCCCCCCC)ccc2C)c1
InChIInChI=1S/C31H48/c1-5-7-9-11-13-15-17-28-21-19-26(3)30(23-28)25-31-24-29(22-20-27(31)4)18-16-14-12-10-8-6-2/h19-24H,5-18,25H2,1-4H3
InChIKeySVKYBLPZKVFIKF-UHFFFAOYSA-N
MW420.73 g/mol
LogP9.70
Rot. Bonds16

About 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene

1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene (PubChem CID 20659544) has the molecular formula C31H48 and a molecular weight of 420.73 g/mol. Its IUPAC name is 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene.

Molecular Properties

Compound Name1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
PubChem CID20659544
Molecular FormulaC31H48
Molecular Weight420.73 g/mol
Exact Mass420.38
IUPAC Name1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
SMILESCCCCCCCCc1ccc(C)c(Cc2cc(CCCCCCCC)ccc2C)c1
InChIInChI=1S/C31H48/c1-5-7-9-11-13-15-17-28-21-19-26(3)30(23-28)25-31-24-29(22-20-27(31)4)18-16-14-12-10-8-6-2/h19-24H,5-18,25H2,1-4H3
InChIKeySVKYBLPZKVFIKF-UHFFFAOYSA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 59.70
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-ethyl-4-heptyl-1-methylbenzene
CID 58289217
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
1,2-dimethyl-4-octylbenzene
CID 14044616
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
calcium 2-[(2-oxido-5-undecylphenyl)methyl]-4-undecylphenolate
CID 101275864
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
CID 175900742
CID 175900742
calcium 2-[(2-oxido-4-undecylphenyl)methyl]-5-undecylphenolate
CID 101275866
calcium 5-heptadecyl-2-[(4-heptadecyl-2-oxidophenyl)methyl]phenolate
CID 101275911

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene?
The IUPAC name of 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene (CID 20659544) is 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene.
What is the SMILES notation for 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene?
The canonical SMILES for 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene is CCCCCCCCc1ccc(C)c(Cc2cc(CCCCCCCC)ccc2C)c1.
What is the InChIKey of 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene?
The InChIKey is SVKYBLPZKVFIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48/c1-5-7-9-11-13-15-17-28-21-19-26(3)30(23-28)25-31-24-29(22-20-27(31)4)18-16-14-12-10-8-6-2/h19-24H,5-18,25H2,1-4H3.
What are the key properties of 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene?
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene has a molecular weight of 420.73 g/mol, XLogP of 9.70, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene is sourced from PubChem (CID 20659544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).