2-diethoxyphosphoryloxyundecanoic acid

C15H31O6P — CID 140606222

IUPAC2-diethoxyphosphoryloxyundecanoic acid
SMILESCCCCCCCCCC(OP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C15H31O6P/c1-4-7-8-9-10-11-12-13-14(15(16)17)21-22(18,19-5-2)20-6-3/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyDAVLOAGWVFOGTQ-UHFFFAOYSA-N
MW338.38 g/mol
LogP4.78
Rot. Bonds15

About 2-diethoxyphosphoryloxyundecanoic acid

2-diethoxyphosphoryloxyundecanoic acid (PubChem CID 140606222) has the molecular formula C15H31O6P and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-diethoxyphosphoryloxyundecanoic acid.

Molecular Properties

Compound Name2-diethoxyphosphoryloxyundecanoic acid
PubChem CID140606222
Molecular FormulaC15H31O6P
Molecular Weight338.38 g/mol
Exact Mass338.19
IUPAC Name2-diethoxyphosphoryloxyundecanoic acid
SMILESCCCCCCCCCC(OP(=O)(OCC)OCC)C(=O)O
InChIInChI=1S/C15H31O6P/c1-4-7-8-9-10-11-12-13-14(15(16)17)21-22(18,19-5-2)20-6-3/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyDAVLOAGWVFOGTQ-UHFFFAOYSA-N
XLogP4.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

diethyl 8-oxotetradecan-7-yl phosphate
CID 15243695
2-ethoxyicosanoic acid
CID 86106777
2-methoxypentacosanoic acid
CID 10476799
2-methoxyhexadecanoic acid
CID 656825
2-methoxytetracosanoic acid
CID 10453501
2-(2-bromo-3-oxopropoxy)octanoic acid
CID 87701125
2-decoxydecanoic acid
CID 152638766
(2S)-2-acetyloxydodecanoic acid
CID 90302969
2-acetyloxyhexadecanoic acid
CID 15599534
2-bromooxyheptanoic acid
CID 151321599
2-aminooxyheptanoic acid
CID 88524492
ethyl bis(2-heptylundecyl) phosphate
CID 10963237

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryloxyundecanoic acid?
The IUPAC name of 2-diethoxyphosphoryloxyundecanoic acid (CID 140606222) is 2-diethoxyphosphoryloxyundecanoic acid.
What is the SMILES notation for 2-diethoxyphosphoryloxyundecanoic acid?
The canonical SMILES for 2-diethoxyphosphoryloxyundecanoic acid is CCCCCCCCCC(OP(=O)(OCC)OCC)C(=O)O.
What is the InChIKey of 2-diethoxyphosphoryloxyundecanoic acid?
The InChIKey is DAVLOAGWVFOGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31O6P/c1-4-7-8-9-10-11-12-13-14(15(16)17)21-22(18,19-5-2)20-6-3/h14H,4-13H2,1-3H3,(H,16,17).
What are the key properties of 2-diethoxyphosphoryloxyundecanoic acid?
2-diethoxyphosphoryloxyundecanoic acid has a molecular weight of 338.38 g/mol, XLogP of 4.78, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryloxyundecanoic acid is sourced from PubChem (CID 140606222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).