2,6,6-trimethylnonadecylbenzene

C28H50 — CID 57171875

IUPAC2,6,6-trimethylnonadecylbenzene
SMILESCCCCCCCCCCCCCC(C)(C)CCCC(C)Cc1ccccc1
InChIInChI=1S/C28H50/c1-5-6-7-8-9-10-11-12-13-14-18-23-28(3,4)24-19-20-26(2)25-27-21-16-15-17-22-27/h15-17,21-22,26H,5-14,18-20,23-25H2,1-4H3
InChIKeySSXIFOUCVKLVAK-UHFFFAOYSA-N
MW386.71 g/mol
LogP9.76
Rot. Bonds18

About 2,6,6-trimethylnonadecylbenzene

2,6,6-trimethylnonadecylbenzene (PubChem CID 57171875) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 2,6,6-trimethylnonadecylbenzene.

Molecular Properties

Compound Name2,6,6-trimethylnonadecylbenzene
PubChem CID57171875
Molecular FormulaC28H50
Molecular Weight386.71 g/mol
Exact Mass386.39
IUPAC Name2,6,6-trimethylnonadecylbenzene
SMILESCCCCCCCCCCCCCC(C)(C)CCCC(C)Cc1ccccc1
InChIInChI=1S/C28H50/c1-5-6-7-8-9-10-11-12-13-14-18-23-28(3,4)24-19-20-26(2)25-27-21-16-15-17-22-27/h15-17,21-22,26H,5-14,18-20,23-25H2,1-4H3
InChIKeySSXIFOUCVKLVAK-UHFFFAOYSA-N
XLogP9.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 59.76
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

hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
2-methylheptylbenzene;2-methyloctylbenzene
CID 174049605
ethane;2-methylheptylbenzene
CID 142204161
3,3-dimethyltetradecylbenzene
CID 141108755
3,7,7-trimethyltridecane
CID 123996242
2-methyldecyl 2-benzyloctanoate
CID 138503923
(2S,5S)-1-phenylpentadecane-2,5-diol
CID 98091747
2-bromotridecylbenzene
CID 65427778
8-benzylpentadecan-8-ol
CID 13016086
2-benzyldodecanoic acid
CID 14250629
2-benzyl-2-decyl-4-methylhexadecanoic acid
CID 170305051
dibenzyl(didecyl)phosphanium
CID 69307785

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethylnonadecylbenzene?
The IUPAC name of 2,6,6-trimethylnonadecylbenzene (CID 57171875) is 2,6,6-trimethylnonadecylbenzene.
What is the SMILES notation for 2,6,6-trimethylnonadecylbenzene?
The canonical SMILES for 2,6,6-trimethylnonadecylbenzene is CCCCCCCCCCCCCC(C)(C)CCCC(C)Cc1ccccc1.
What is the InChIKey of 2,6,6-trimethylnonadecylbenzene?
The InChIKey is SSXIFOUCVKLVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50/c1-5-6-7-8-9-10-11-12-13-14-18-23-28(3,4)24-19-20-26(2)25-27-21-16-15-17-22-27/h15-17,21-22,26H,5-14,18-20,23-25H2,1-4H3.
What are the key properties of 2,6,6-trimethylnonadecylbenzene?
2,6,6-trimethylnonadecylbenzene has a molecular weight of 386.71 g/mol, XLogP of 9.76, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethylnonadecylbenzene is sourced from PubChem (CID 57171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).