2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene

C26H38 — CID 123599336

IUPAC2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
SMILESCCCCc1cc(CCCCc2ccc(C)c(CCCC)c2)ccc1C
InChIInChI=1S/C26H38/c1-5-7-13-25-19-23(17-15-21(25)3)11-9-10-12-24-18-16-22(4)26(20-24)14-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyDWTYEIKDCHSGDT-UHFFFAOYSA-N
MW350.59 g/mol
LogP7.55
Rot. Bonds11

About 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene

2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene (PubChem CID 123599336) has the molecular formula C26H38 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene.

Molecular Properties

Compound Name2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
PubChem CID123599336
Molecular FormulaC26H38
Molecular Weight350.59 g/mol
Exact Mass350.30
IUPAC Name2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
SMILESCCCCc1cc(CCCCc2ccc(C)c(CCCC)c2)ccc1C
InChIInChI=1S/C26H38/c1-5-7-13-25-19-23(17-15-21(25)3)11-9-10-12-24-18-16-22(4)26(20-24)14-8-6-2/h15-20H,5-14H2,1-4H3
InChIKeyDWTYEIKDCHSGDT-UHFFFAOYSA-N
XLogP7.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.55
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

4-(2-bromoethyl)-1-methyl-2-pentylbenzene
CID 23435940
2,4-dihexyl-1-methylbenzene;toluene
CID 173347627
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
1-methyl-2-[(2-methyl-5-octylphenyl)methyl]-4-octylbenzene
CID 20659544
2-(5-dodecyl-2-methylphenyl)ethanamine;hydrochloride
CID 173426031
1,2-dimethyl-4-octylbenzene
CID 14044616
2-(3-butyl-4-methylphenyl)-N-ethyl-N-methylethanamine
CID 170050351
6-butyl-N,N-bis(3-hexyl-4-methylphenyl)naphthalen-2-amine
CID 130398276
2-(4-methyl-3-pentadecylphenyl)acetic acid
CID 141255119
2,4-dibutyl-1-chlorobenzene
CID 18417644
4-[4-butyl-3-(4-sulfanylbutyl)phenyl]butane-1-thiol
CID 88742598

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene?
The IUPAC name of 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene (CID 123599336) is 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene.
What is the SMILES notation for 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene?
The canonical SMILES for 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene is CCCCc1cc(CCCCc2ccc(C)c(CCCC)c2)ccc1C.
What is the InChIKey of 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene?
The InChIKey is DWTYEIKDCHSGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38/c1-5-7-13-25-19-23(17-15-21(25)3)11-9-10-12-24-18-16-22(4)26(20-24)14-8-6-2/h15-20H,5-14H2,1-4H3.
What are the key properties of 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene?
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene has a molecular weight of 350.59 g/mol, XLogP of 7.55, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene is sourced from PubChem (CID 123599336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).