1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene

C30H46 — CID 173103678

IUPAC1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
SMILESCCCCCCCCc1cccc(Cc2ccccc2C)c1CCCCCCCC
InChIInChI=1S/C30H46/c1-4-6-8-10-12-14-20-27-22-18-23-29(25-28-21-17-16-19-26(28)3)30(27)24-15-13-11-9-7-5-2/h16-19,21-23H,4-15,20,24-25H2,1-3H3
InChIKeyCFBRKKQSRKXSHD-UHFFFAOYSA-N
MW406.70 g/mol
LogP9.39
Rot. Bonds16

About 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene

1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene (PubChem CID 173103678) has the molecular formula C30H46 and a molecular weight of 406.70 g/mol. Its IUPAC name is 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene.

Molecular Properties

Compound Name1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
PubChem CID173103678
Molecular FormulaC30H46
Molecular Weight406.70 g/mol
Exact Mass406.36
IUPAC Name1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene
SMILESCCCCCCCCc1cccc(Cc2ccccc2C)c1CCCCCCCC
InChIInChI=1S/C30H46/c1-4-6-8-10-12-14-20-27-22-18-23-29(25-28-21-17-16-19-26(28)3)30(27)24-15-13-11-9-7-5-2/h16-19,21-23H,4-15,20,24-25H2,1-3H3
InChIKeyCFBRKKQSRKXSHD-UHFFFAOYSA-N
XLogP9.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 59.39
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-butyl-1,3-di(tetracosyl)benzene
CID 91602515
1,2-dibutyl-3-dodecylbenzene
CID 91050964
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1,2,3-tri(icosyl)benzene
CID 90987509
2-butyl-1-octyl-3-propylbenzene
CID 141216645
1,2-dihexyl-3-methylbenzene
CID 15920121
1,2-dipentylbenzene;1,2,3-tripentylbenzene
CID 161479121
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
1-methyl-2-pentylbenzene
CID 524553
2-heptyl-1,4-bis[(2-methylphenyl)methyl]benzene
CID 22919353
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1-ethyl-2,3-dihexadecylbenzene
CID 154356590

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene?
The IUPAC name of 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene (CID 173103678) is 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene.
What is the SMILES notation for 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene?
The canonical SMILES for 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene is CCCCCCCCc1cccc(Cc2ccccc2C)c1CCCCCCCC.
What is the InChIKey of 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene?
The InChIKey is CFBRKKQSRKXSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46/c1-4-6-8-10-12-14-20-27-22-18-23-29(25-28-21-17-16-19-26(28)3)30(27)24-15-13-11-9-7-5-2/h16-19,21-23H,4-15,20,24-25H2,1-3H3.
What are the key properties of 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene?
1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene has a molecular weight of 406.70 g/mol, XLogP of 9.39, 16 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylphenyl)methyl]-2,3-dioctylbenzene is sourced from PubChem (CID 173103678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).