19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite

C46H95O3P — CID 141190612

IUPAC19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCC(C)C)OP(O)O
InChIInChI=1S/C46H95O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42-46(49-50(47)48,44-40-36-33-37-41-45(3)4)43-39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45,47-48H,5-44H2,1-4H3
InChIKeyKZZRRVPMYTWUJO-UHFFFAOYSA-N
MW727.24 g/mol
LogP17.25
Rot. Bonds43

About 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite

19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite (PubChem CID 141190612) has the molecular formula C46H95O3P and a molecular weight of 727.24 g/mol. Its IUPAC name is 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite.

Molecular Properties

Compound Name19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
PubChem CID141190612
Molecular FormulaC46H95O3P
Molecular Weight727.24 g/mol
Exact Mass726.70
IUPAC Name19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCC(C)C)OP(O)O
InChIInChI=1S/C46H95O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42-46(49-50(47)48,44-40-36-33-37-41-45(3)4)43-39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45,47-48H,5-44H2,1-4H3
InChIKeyKZZRRVPMYTWUJO-UHFFFAOYSA-N
XLogP17.25
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.24
LogP ≤ 517.25
H-Bond Donors ≤ 52
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

2-methylpentaoctacontane
CID 90745672
2-methyldecane
CID 23415
2-methyltetratriacontane
CID 14275207
2-methyloctacosane
CID 519147
(6-ethyl-22-methyltricosan-6-yl) dodecanoate
CID 87847319
hydroxylamine;2-methylnonadecane
CID 87902402
10-methyl-4-propylundecan-4-ol
CID 156689332
2-methylnonan-2-yl dihydrogen phosphite
CID 23352949
2-methyltricosane;hydrate
CID 172783998
azane;2-methyloctadecane
CID 175414560
2-methylnonane;heptahydrofluoride
CID 160801749
alumane;2-methyldecane
CID 174844655

Frequently Asked Questions

What is the IUPAC name of 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite?
The IUPAC name of 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite (CID 141190612) is 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite.
What is the SMILES notation for 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite?
The canonical SMILES for 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(CCCCCCC(C)C)OP(O)O.
What is the InChIKey of 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite?
The InChIKey is KZZRRVPMYTWUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H95O3P/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-34-38-42-46(49-50(47)48,44-40-36-33-37-41-45(3)4)43-39-35-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h45,47-48H,5-44H2,1-4H3.
What are the key properties of 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite?
19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite has a molecular weight of 727.24 g/mol, XLogP of 17.25, 43 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(7-methyloctyl)heptatriacontan-19-yl dihydrogen phosphite is sourced from PubChem (CID 141190612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).