1-dimethoxyphosphoryloctadecan-1-one

C20H41O4P — CID 86179518

IUPAC1-dimethoxyphosphoryloctadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C20H41O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)25(22,23-2)24-3/h4-19H2,1-3H3
InChIKeyNSYQTXFHHFALGT-UHFFFAOYSA-N
MW376.52 g/mol
LogP7.26
Rot. Bonds19

About 1-dimethoxyphosphoryloctadecan-1-one

1-dimethoxyphosphoryloctadecan-1-one (PubChem CID 86179518) has the molecular formula C20H41O4P and a molecular weight of 376.52 g/mol. Its IUPAC name is 1-dimethoxyphosphoryloctadecan-1-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryloctadecan-1-one
PubChem CID86179518
Molecular FormulaC20H41O4P
Molecular Weight376.52 g/mol
Exact Mass376.27
IUPAC Name1-dimethoxyphosphoryloctadecan-1-one
SMILESCCCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC
InChIInChI=1S/C20H41O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)25(22,23-2)24-3/h4-19H2,1-3H3
InChIKeyNSYQTXFHHFALGT-UHFFFAOYSA-N
XLogP7.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.52
LogP ≤ 57.26
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryloctadecan-1-one?
The IUPAC name of 1-dimethoxyphosphoryloctadecan-1-one (CID 86179518) is 1-dimethoxyphosphoryloctadecan-1-one.
What is the SMILES notation for 1-dimethoxyphosphoryloctadecan-1-one?
The canonical SMILES for 1-dimethoxyphosphoryloctadecan-1-one is CCCCCCCCCCCCCCCCCC(=O)P(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryloctadecan-1-one?
The InChIKey is NSYQTXFHHFALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O4P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)25(22,23-2)24-3/h4-19H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryloctadecan-1-one?
1-dimethoxyphosphoryloctadecan-1-one has a molecular weight of 376.52 g/mol, XLogP of 7.26, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryloctadecan-1-one is sourced from PubChem (CID 86179518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).