1-(5-butyldecan-5-yl)-2-methylbenzene

C21H36 — CID 173021095

IUPAC1-(5-butyldecan-5-yl)-2-methylbenzene
SMILESCCCCCC(CCCC)(CCCC)c1ccccc1C
InChIInChI=1S/C21H36/c1-5-8-13-18-21(16-9-6-2,17-10-7-3)20-15-12-11-14-19(20)4/h11-12,14-15H,5-10,13,16-18H2,1-4H3
InChIKeyIXYCPDACNYYPKI-UHFFFAOYSA-N
MW288.52 g/mol
LogP7.19
Rot. Bonds11

About 1-(5-butyldecan-5-yl)-2-methylbenzene

1-(5-butyldecan-5-yl)-2-methylbenzene (PubChem CID 173021095) has the molecular formula C21H36 and a molecular weight of 288.52 g/mol. Its IUPAC name is 1-(5-butyldecan-5-yl)-2-methylbenzene.

Molecular Properties

Compound Name1-(5-butyldecan-5-yl)-2-methylbenzene
PubChem CID173021095
Molecular FormulaC21H36
Molecular Weight288.52 g/mol
Exact Mass288.28
IUPAC Name1-(5-butyldecan-5-yl)-2-methylbenzene
SMILESCCCCCC(CCCC)(CCCC)c1ccccc1C
InChIInChI=1S/C21H36/c1-5-8-13-18-21(16-9-6-2,17-10-7-3)20-15-12-11-14-19(20)4/h11-12,14-15H,5-10,13,16-18H2,1-4H3
InChIKeyIXYCPDACNYYPKI-UHFFFAOYSA-N
XLogP7.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.52
LogP ≤ 57.19
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

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CID 173020959
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1-(2-chlorododecan-2-yl)-2-methylbenzene
CID 140998406
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
5-butylhexadecan-5-ylbenzene
CID 173084700
1-methyl-2-[2-[2-(2-methylphenyl)hexan-2-yloxy]hexan-2-yl]benzene
CID 175217008
2-(6-ethylundecan-6-yl)phenol
CID 87183650
2-(8-ethylpentadecan-8-yl)phenol
CID 87184015
2-(11-ethylhenicosan-11-yl)phenol
CID 87183827
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
CID 175950206
2,6-bis(5-propylnonan-5-yl)phenol
CID 174819612
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348

Frequently Asked Questions

What is the IUPAC name of 1-(5-butyldecan-5-yl)-2-methylbenzene?
The IUPAC name of 1-(5-butyldecan-5-yl)-2-methylbenzene (CID 173021095) is 1-(5-butyldecan-5-yl)-2-methylbenzene.
What is the SMILES notation for 1-(5-butyldecan-5-yl)-2-methylbenzene?
The canonical SMILES for 1-(5-butyldecan-5-yl)-2-methylbenzene is CCCCCC(CCCC)(CCCC)c1ccccc1C.
What is the InChIKey of 1-(5-butyldecan-5-yl)-2-methylbenzene?
The InChIKey is IXYCPDACNYYPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36/c1-5-8-13-18-21(16-9-6-2,17-10-7-3)20-15-12-11-14-19(20)4/h11-12,14-15H,5-10,13,16-18H2,1-4H3.
What are the key properties of 1-(5-butyldecan-5-yl)-2-methylbenzene?
1-(5-butyldecan-5-yl)-2-methylbenzene has a molecular weight of 288.52 g/mol, XLogP of 7.19, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-butyldecan-5-yl)-2-methylbenzene is sourced from PubChem (CID 173021095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).