6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite

C37H69O3P — CID 67914710

IUPAC6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite
SMILESCCCCCCCCCCCCCOP(O)OCCCCCC(CCCCCCC)c1cc(C)ccc1CCCC
InChIInChI=1S/C37H69O3P/c1-5-8-11-13-14-15-16-17-18-20-24-31-39-41(38)40-32-25-21-23-28-35(27-22-19-12-9-6-2)37-33-34(4)29-30-36(37)26-10-7-3/h29-30,33,35,38H,5-28,31-32H2,1-4H3
InChIKeyNGBQVEVWQMUBCH-UHFFFAOYSA-N
MW592.93 g/mol
LogP12.91
Rot. Bonds30

About 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite

6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite (PubChem CID 67914710) has the molecular formula C37H69O3P and a molecular weight of 592.93 g/mol. Its IUPAC name is 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite.

Molecular Properties

Compound Name6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite
PubChem CID67914710
Molecular FormulaC37H69O3P
Molecular Weight592.93 g/mol
Exact Mass592.50
IUPAC Name6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite
SMILESCCCCCCCCCCCCCOP(O)OCCCCCC(CCCCCCC)c1cc(C)ccc1CCCC
InChIInChI=1S/C37H69O3P/c1-5-8-11-13-14-15-16-17-18-20-24-31-39-41(38)40-32-25-21-23-28-35(27-22-19-12-9-6-2)37-33-34(4)29-30-36(37)26-10-7-3/h29-30,33,35,38H,5-28,31-32H2,1-4H3
InChIKeyNGBQVEVWQMUBCH-UHFFFAOYSA-N
XLogP12.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.93
LogP ≤ 512.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

didecyl hydrogen phosphite
CID 14151265
bis(6-methylheptyl) hydrogen phosphite;1,2-xylene
CID 175467030
9,9-bis[2,4-di(nonyl)phenyl]nonyl phenyl hydrogen phosphite
CID 54511310
2,4-dimethyl-1-undecan-5-ylbenzene
CID 123380808
propyl tetradecyl hydrogen phosphite
CID 121403997
2-[(1R)-1-hydroxyundecyl]-4-methylphenol
CID 98151788
1-(2-methoxy-5-methylphenyl)decan-1-ol
CID 65427724
benzyl hexyl hydrogen phosphite
CID 174676176
1,2-di(nonyl)-3-tritetracontan-11-ylbenzene
CID 90921779
1-(2-fluoro-5-methylphenyl)undecan-1-ol
CID 115789089
benzyl dodecyl hydrogen phosphite
CID 161198417
1,1'-biphenyl;ethyl hexyl hydrogen phosphite
CID 67071902

Frequently Asked Questions

What is the IUPAC name of 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite?
The IUPAC name of 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite (CID 67914710) is 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite.
What is the SMILES notation for 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite?
The canonical SMILES for 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite is CCCCCCCCCCCCCOP(O)OCCCCCC(CCCCCCC)c1cc(C)ccc1CCCC.
What is the InChIKey of 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite?
The InChIKey is NGBQVEVWQMUBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H69O3P/c1-5-8-11-13-14-15-16-17-18-20-24-31-39-41(38)40-32-25-21-23-28-35(27-22-19-12-9-6-2)37-33-34(4)29-30-36(37)26-10-7-3/h29-30,33,35,38H,5-28,31-32H2,1-4H3.
What are the key properties of 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite?
6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite has a molecular weight of 592.93 g/mol, XLogP of 12.91, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-butyl-5-methylphenyl)tridecyl tridecyl hydrogen phosphite is sourced from PubChem (CID 67914710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).