3,3-dimethyltetradecylbenzene

C22H38 — CID 141108755

IUPAC3,3-dimethyltetradecylbenzene
SMILESCCCCCCCCCCCC(C)(C)CCc1ccccc1
InChIInChI=1S/C22H38/c1-4-5-6-7-8-9-10-11-15-19-22(2,3)20-18-21-16-13-12-14-17-21/h12-14,16-17H,4-11,15,18-20H2,1-3H3
InChIKeyXQABUVXSMGBJGG-UHFFFAOYSA-N
MW302.55 g/mol
LogP7.57
Rot. Bonds13

About 3,3-dimethyltetradecylbenzene

3,3-dimethyltetradecylbenzene (PubChem CID 141108755) has the molecular formula C22H38 and a molecular weight of 302.55 g/mol. Its IUPAC name is 3,3-dimethyltetradecylbenzene.

Molecular Properties

Compound Name3,3-dimethyltetradecylbenzene
PubChem CID141108755
Molecular FormulaC22H38
Molecular Weight302.55 g/mol
Exact Mass302.30
IUPAC Name3,3-dimethyltetradecylbenzene
SMILESCCCCCCCCCCCC(C)(C)CCc1ccccc1
InChIInChI=1S/C22H38/c1-4-5-6-7-8-9-10-11-15-19-22(2,3)20-18-21-16-13-12-14-17-21/h12-14,16-17H,4-11,15,18-20H2,1-3H3
InChIKeyXQABUVXSMGBJGG-UHFFFAOYSA-N
XLogP7.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.55
LogP ≤ 57.57
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

Toluene
CID 1140
O-Xylene
CID 7237
Alpha-Methylstyrene
CID 7407
Ethylbenzene
CID 7500
Styrene
CID 7501
M-Xylene
CID 7929
P-Xylene
CID 7809
P-Cymene
CID 7463
Cumene
CID 7406
Butylbenzene
CID 7705
1-Ethenyl-4-methylbenzene
CID 12161
Pentylbenzene
CID 10864

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyltetradecylbenzene?
The IUPAC name of 3,3-dimethyltetradecylbenzene (CID 141108755) is 3,3-dimethyltetradecylbenzene.
What is the SMILES notation for 3,3-dimethyltetradecylbenzene?
The canonical SMILES for 3,3-dimethyltetradecylbenzene is CCCCCCCCCCCC(C)(C)CCc1ccccc1.
What is the InChIKey of 3,3-dimethyltetradecylbenzene?
The InChIKey is XQABUVXSMGBJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38/c1-4-5-6-7-8-9-10-11-15-19-22(2,3)20-18-21-16-13-12-14-17-21/h12-14,16-17H,4-11,15,18-20H2,1-3H3.
What are the key properties of 3,3-dimethyltetradecylbenzene?
3,3-dimethyltetradecylbenzene has a molecular weight of 302.55 g/mol, XLogP of 7.57, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyltetradecylbenzene is sourced from PubChem (CID 141108755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).