2,3-dimethyl-1,4-dipentylbenzene

C18H30 — CID 54478491

IUPAC2,3-dimethyl-1,4-dipentylbenzene
SMILESCCCCCc1ccc(CCCCC)c(C)c1C
InChIInChI=1S/C18H30/c1-5-7-9-11-17-13-14-18(12-10-8-6-2)16(4)15(17)3/h13-14H,5-12H2,1-4H3
InChIKeyXNHMEKVKNMRJKN-UHFFFAOYSA-N
MW246.44 g/mol
LogP5.77
Rot. Bonds8

About 2,3-dimethyl-1,4-dipentylbenzene

2,3-dimethyl-1,4-dipentylbenzene (PubChem CID 54478491) has the molecular formula C18H30 and a molecular weight of 246.44 g/mol. Its IUPAC name is 2,3-dimethyl-1,4-dipentylbenzene.

Molecular Properties

Compound Name2,3-dimethyl-1,4-dipentylbenzene
PubChem CID54478491
Molecular FormulaC18H30
Molecular Weight246.44 g/mol
Exact Mass246.23
IUPAC Name2,3-dimethyl-1,4-dipentylbenzene
SMILESCCCCCc1ccc(CCCCC)c(C)c1C
InChIInChI=1S/C18H30/c1-5-7-9-11-17-13-14-18(12-10-8-6-2)16(4)15(17)3/h13-14H,5-12H2,1-4H3
InChIKeyXNHMEKVKNMRJKN-UHFFFAOYSA-N
XLogP5.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500246.44
LogP ≤ 55.77
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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2-decyl-1-methylnaphthalene
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3-heptyl-7-hexyl-4,6-dimethyldibenzothiophene
CID 118460566
tris(4-butyl-2,3-dimethylphenyl)borane
CID 158974695
1,2-dimethyl-3,4-dioctylbenzene
CID 175311687
1-hexyl-3-methyl-4-pentyl-2-phenylbenzene
CID 173075970
1,2,3,4-tetrabutylbenzene
CID 11220391
2,3-dimethyl-6-octylphenol
CID 141122420
3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
CID 159745540

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-1,4-dipentylbenzene?
The IUPAC name of 2,3-dimethyl-1,4-dipentylbenzene (CID 54478491) is 2,3-dimethyl-1,4-dipentylbenzene.
What is the SMILES notation for 2,3-dimethyl-1,4-dipentylbenzene?
The canonical SMILES for 2,3-dimethyl-1,4-dipentylbenzene is CCCCCc1ccc(CCCCC)c(C)c1C.
What is the InChIKey of 2,3-dimethyl-1,4-dipentylbenzene?
The InChIKey is XNHMEKVKNMRJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30/c1-5-7-9-11-17-13-14-18(12-10-8-6-2)16(4)15(17)3/h13-14H,5-12H2,1-4H3.
What are the key properties of 2,3-dimethyl-1,4-dipentylbenzene?
2,3-dimethyl-1,4-dipentylbenzene has a molecular weight of 246.44 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-1,4-dipentylbenzene is sourced from PubChem (CID 54478491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).