1,2-dimethyl-3-(2-methylheptan-2-yl)benzene

C16H26 — CID 175950206

IUPAC1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
SMILESCCCCCC(C)(C)c1cccc(C)c1C
InChIInChI=1S/C16H26/c1-6-7-8-12-16(4,5)15-11-9-10-13(2)14(15)3/h9-11H,6-8,12H2,1-5H3
InChIKeyGQQKBIULWXMIPI-UHFFFAOYSA-N
MW218.38 g/mol
LogP5.16
Rot. Bonds5

About 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene

1,2-dimethyl-3-(2-methylheptan-2-yl)benzene (PubChem CID 175950206) has the molecular formula C16H26 and a molecular weight of 218.38 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene.

Molecular Properties

Compound Name1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
PubChem CID175950206
Molecular FormulaC16H26
Molecular Weight218.38 g/mol
Exact Mass218.20
IUPAC Name1,2-dimethyl-3-(2-methylheptan-2-yl)benzene
SMILESCCCCCC(C)(C)c1cccc(C)c1C
InChIInChI=1S/C16H26/c1-6-7-8-12-16(4,5)15-11-9-10-13(2)14(15)3/h9-11H,6-8,12H2,1-5H3
InChIKeyGQQKBIULWXMIPI-UHFFFAOYSA-N
XLogP5.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500218.38
LogP ≤ 55.16
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

1-methyl-2-(2-methylnonan-2-yl)benzene
CID 173398829
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
hexane;1,2,3-trimethylbenzene
CID 159405289
1-(5-butyldecan-5-yl)-2-methylbenzene
CID 173021095
2-(2-methyltetradecan-2-yl)aniline
CID 46835335
1-(2-chlorododecan-2-yl)-2-methylbenzene
CID 140998406
1-fluoro-2-(2-methyloctan-2-yl)benzene
CID 155122993
1-methyl-2-(4-propylnonan-4-yl)benzene
CID 173020959
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
1-methoxy-2-(2-methylundecan-2-yl)benzene
CID 56625929
3-(2,3-dimethylphenyl)pentan-3-ol
CID 62549371
tetrakis(hexane);tris(1,2-xylene)
CID 173431292

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene?
The IUPAC name of 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene (CID 175950206) is 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene.
What is the SMILES notation for 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene?
The canonical SMILES for 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene is CCCCCC(C)(C)c1cccc(C)c1C.
What is the InChIKey of 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene?
The InChIKey is GQQKBIULWXMIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26/c1-6-7-8-12-16(4,5)15-11-9-10-13(2)14(15)3/h9-11H,6-8,12H2,1-5H3.
What are the key properties of 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene?
1,2-dimethyl-3-(2-methylheptan-2-yl)benzene has a molecular weight of 218.38 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2-methylheptan-2-yl)benzene is sourced from PubChem (CID 175950206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).