3,3-dimethylhexane;1-heptyl-4-methylbenzene

C22H40 — CID 143180238

IUPAC3,3-dimethylhexane;1-heptyl-4-methylbenzene
SMILESCCCC(C)(C)CC.CCCCCCCc1ccc(C)cc1
InChIInChI=1S/C14H22.C8H18/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-5-7-8(3,4)6-2/h9-12H,3-8H2,1-2H3;5-7H2,1-4H3
InChIKeyQORDBKQLGRIDCG-UHFFFAOYSA-N
MW304.56 g/mol
LogP7.73
Rot. Bonds9

About 3,3-dimethylhexane;1-heptyl-4-methylbenzene

3,3-dimethylhexane;1-heptyl-4-methylbenzene (PubChem CID 143180238) has the molecular formula C22H40 and a molecular weight of 304.56 g/mol. Its IUPAC name is 3,3-dimethylhexane;1-heptyl-4-methylbenzene.

Molecular Properties

Compound Name3,3-dimethylhexane;1-heptyl-4-methylbenzene
PubChem CID143180238
Molecular FormulaC22H40
Molecular Weight304.56 g/mol
Exact Mass304.31
IUPAC Name3,3-dimethylhexane;1-heptyl-4-methylbenzene
SMILESCCCC(C)(C)CC.CCCCCCCc1ccc(C)cc1
InChIInChI=1S/C14H22.C8H18/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-5-7-8(3,4)6-2/h9-12H,3-8H2,1-2H3;5-7H2,1-4H3
InChIKeyQORDBKQLGRIDCG-UHFFFAOYSA-N
XLogP7.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.56
LogP ≤ 57.73
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-4-octylbenzene
CID 11052746
1-methyl-4-[2-[4-[2-(4-nonylphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 159793185
1-hexyl-4-methylbenzene;toluene
CID 173071388
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-bis(4-octylphenyl)benzene-1,4-diamine
CID 58273977
carbon dioxide;1-methyl-4-pentylbenzene
CID 161302666
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
1-methyl-4-(4-octylphenoxy)benzene
CID 174658357
bis(4-methylphenyl)-(4-octylphenyl)sulfanium
CID 58445641
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
1-hexyl-4-(4-methylphenyl)sulfanylbenzene
CID 143882001
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhexane;1-heptyl-4-methylbenzene?
The IUPAC name of 3,3-dimethylhexane;1-heptyl-4-methylbenzene (CID 143180238) is 3,3-dimethylhexane;1-heptyl-4-methylbenzene.
What is the SMILES notation for 3,3-dimethylhexane;1-heptyl-4-methylbenzene?
The canonical SMILES for 3,3-dimethylhexane;1-heptyl-4-methylbenzene is CCCC(C)(C)CC.CCCCCCCc1ccc(C)cc1.
What is the InChIKey of 3,3-dimethylhexane;1-heptyl-4-methylbenzene?
The InChIKey is QORDBKQLGRIDCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C8H18/c1-3-4-5-6-7-8-14-11-9-13(2)10-12-14;1-5-7-8(3,4)6-2/h9-12H,3-8H2,1-2H3;5-7H2,1-4H3.
What are the key properties of 3,3-dimethylhexane;1-heptyl-4-methylbenzene?
3,3-dimethylhexane;1-heptyl-4-methylbenzene has a molecular weight of 304.56 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhexane;1-heptyl-4-methylbenzene is sourced from PubChem (CID 143180238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).