1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid

C40H86O6P2 — CID 175774191

IUPAC1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(C)(C)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OC)OC
InChIInChI=1S/2C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)24(21,22)23/h4-20H2,1-3H3;4-19H2,1-3H3,(H2,21,22,23)
InChIKeyBUXFAXHEDDDSFA-UHFFFAOYSA-N
MW725.07 g/mol
LogP14.94
Rot. Bonds36

About 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid

1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid (PubChem CID 175774191) has the molecular formula C40H86O6P2 and a molecular weight of 725.07 g/mol. Its IUPAC name is 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid.

Molecular Properties

Compound Name1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid
PubChem CID175774191
Molecular FormulaC40H86O6P2
Molecular Weight725.07 g/mol
Exact Mass724.59
IUPAC Name1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid
SMILESCCCCCCCCCCCCCCCCCC(C)(C)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OC)OC
InChIInChI=1S/2C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)24(21,22)23/h4-20H2,1-3H3;4-19H2,1-3H3,(H2,21,22,23)
InChIKeyBUXFAXHEDDDSFA-UHFFFAOYSA-N
XLogP14.94
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.07
LogP ≤ 514.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

tetrasodium;hydride;tetrakis((1-hydroxy-1-phosphonononyl)phosphonic acid)
CID 173412899
(1-hydroxy-1-phosphonohenicosyl)phosphonic acid
CID 57218930
2-phosphonononan-2-ylphosphonic acid
CID 141214497
8-methylpentadecan-8-ylphosphonic acid
CID 134232288
decyl(methoxy)phosphinic acid
CID 54568982
1-diethoxyphosphoryloctadecane;3-ethylicosan-3-ylphosphonic acid
CID 157333830
1-[decyl(methoxy)phosphoryl]oxydecane
CID 174626328
5-hydroxytridecan-5-yl dihydrogen phosphate
CID 141376782
8-heptylpentacosan-8-ylphosphonic acid
CID 151553369
(1-hydroxy-1-phosphonooxytridecyl)phosphonic acid
CID 50992169
1-[ethoxy(methoxy)phosphoryl]butane
CID 86081258
bis(2-methylnonan-2-yl) hydrogen phosphate
CID 22497522

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid?
The IUPAC name of 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid (CID 175774191) is 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid.
What is the SMILES notation for 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid?
The canonical SMILES for 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid is CCCCCCCCCCCCCCCCCC(C)(C)P(=O)(O)O.CCCCCCCCCCCCCCCCCCP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid?
The InChIKey is BUXFAXHEDDDSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H43O3P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(21,22-2)23-3;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(2,3)24(21,22)23/h4-20H2,1-3H3;4-19H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid?
1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid has a molecular weight of 725.07 g/mol, XLogP of 14.94, 36 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryloctadecane;2-methylnonadecan-2-ylphosphonic acid is sourced from PubChem (CID 175774191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).