1-decan-3-yl-2-methylbenzene

C17H28 — CID 152506171

IUPAC1-decan-3-yl-2-methylbenzene
SMILESCCCCCCCC(CC)c1ccccc1C
InChIInChI=1S/C17H28/c1-4-6-7-8-9-13-16(5-2)17-14-11-10-12-15(17)3/h10-12,14,16H,4-9,13H2,1-3H3
InChIKeyYEMZUZMTYUQQGR-UHFFFAOYSA-N
MW232.41 g/mol
LogP5.85
Rot. Bonds8

About 1-decan-3-yl-2-methylbenzene

1-decan-3-yl-2-methylbenzene (PubChem CID 152506171) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is 1-decan-3-yl-2-methylbenzene.

Molecular Properties

Compound Name1-decan-3-yl-2-methylbenzene
PubChem CID152506171
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Name1-decan-3-yl-2-methylbenzene
SMILESCCCCCCCC(CC)c1ccccc1C
InChIInChI=1S/C17H28/c1-4-6-7-8-9-13-16(5-2)17-14-11-10-12-15(17)3/h10-12,14,16H,4-9,13H2,1-3H3
InChIKeyYEMZUZMTYUQQGR-UHFFFAOYSA-N
XLogP5.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.85
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-(2-methylphenyl)decan-1-amine
CID 79421405
1-(1-chlorooctan-2-yl)-2-methylbenzene
CID 79419086
1-(1-bromooctan-2-yl)-2-methylbenzene
CID 79419011
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
1-methyl-2-tetradecan-2-ylbenzene
CID 54096578
1-methyl-2-octan-2-ylbenzene
CID 86190056
1-(1-bromononyl)-2-methylbenzene
CID 174984937
1-(2-methylphenyl)nonan-1-amine
CID 63412316
1-(bromomethyl)-2-decan-3-ylbenzene
CID 19808859
1,3-dimethyl-2-octan-3-ylbenzene
CID 144744268
2-(2-nonan-3-ylphenyl)phenol
CID 66866452

Frequently Asked Questions

What is the IUPAC name of 1-decan-3-yl-2-methylbenzene?
The IUPAC name of 1-decan-3-yl-2-methylbenzene (CID 152506171) is 1-decan-3-yl-2-methylbenzene.
What is the SMILES notation for 1-decan-3-yl-2-methylbenzene?
The canonical SMILES for 1-decan-3-yl-2-methylbenzene is CCCCCCCC(CC)c1ccccc1C.
What is the InChIKey of 1-decan-3-yl-2-methylbenzene?
The InChIKey is YEMZUZMTYUQQGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28/c1-4-6-7-8-9-13-16(5-2)17-14-11-10-12-15(17)3/h10-12,14,16H,4-9,13H2,1-3H3.
What are the key properties of 1-decan-3-yl-2-methylbenzene?
1-decan-3-yl-2-methylbenzene has a molecular weight of 232.41 g/mol, XLogP of 5.85, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decan-3-yl-2-methylbenzene is sourced from PubChem (CID 152506171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).