1,1-bis(diethoxyphosphoryl)tridecane

C21H46O6P2 — CID 172732742

IUPAC1,1-bis(diethoxyphosphoryl)tridecane
SMILESCCCCCCCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C21H46O6P2/c1-6-11-12-13-14-15-16-17-18-19-20-21(28(22,24-7-2)25-8-3)29(23,26-9-4)27-10-5/h21H,6-20H2,1-5H3
InChIKeyIABHWEHOVILBDX-UHFFFAOYSA-N
MW456.54 g/mol
LogP8.16
Rot. Bonds21

About 1,1-bis(diethoxyphosphoryl)tridecane

1,1-bis(diethoxyphosphoryl)tridecane (PubChem CID 172732742) has the molecular formula C21H46O6P2 and a molecular weight of 456.54 g/mol. Its IUPAC name is 1,1-bis(diethoxyphosphoryl)tridecane.

Molecular Properties

Compound Name1,1-bis(diethoxyphosphoryl)tridecane
PubChem CID172732742
Molecular FormulaC21H46O6P2
Molecular Weight456.54 g/mol
Exact Mass456.28
IUPAC Name1,1-bis(diethoxyphosphoryl)tridecane
SMILESCCCCCCCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C21H46O6P2/c1-6-11-12-13-14-15-16-17-18-19-20-21(28(22,24-7-2)25-8-3)29(23,26-9-4)27-10-5/h21H,6-20H2,1-5H3
InChIKeyIABHWEHOVILBDX-UHFFFAOYSA-N
XLogP8.16
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4,4-bis(diethoxyphosphoryl)-N-methylbutan-1-amine
CID 19699981
ethyl 2-diethoxyphosphoryltridecanoate
CID 56931385
ethyl (2S)-2-diethoxyphosphorylhexadecanoate
CID 98633198
propan-2-yl 1-diethoxyphosphorylpentadecane-1-sulfonate
CID 57297955
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
1-[ethoxy(hexoxy)phosphoryl]hexane-1,6-diol
CID 174265460
[(1R)-1-diethoxyphosphorylheptyl]benzene
CID 166637247
1-diethoxyphosphoryl-1-fluoropentane
CID 10775597
ethyl bis(2-heptylundecyl) phosphate
CID 10963237
4,4-bis(diethoxyphosphoryl)butylbenzene
CID 10150860
1-diethoxyphosphoryldodecan-2-ol
CID 10448817

Frequently Asked Questions

What is the IUPAC name of 1,1-bis(diethoxyphosphoryl)tridecane?
The IUPAC name of 1,1-bis(diethoxyphosphoryl)tridecane (CID 172732742) is 1,1-bis(diethoxyphosphoryl)tridecane.
What is the SMILES notation for 1,1-bis(diethoxyphosphoryl)tridecane?
The canonical SMILES for 1,1-bis(diethoxyphosphoryl)tridecane is CCCCCCCCCCCCC(P(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 1,1-bis(diethoxyphosphoryl)tridecane?
The InChIKey is IABHWEHOVILBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46O6P2/c1-6-11-12-13-14-15-16-17-18-19-20-21(28(22,24-7-2)25-8-3)29(23,26-9-4)27-10-5/h21H,6-20H2,1-5H3.
What are the key properties of 1,1-bis(diethoxyphosphoryl)tridecane?
1,1-bis(diethoxyphosphoryl)tridecane has a molecular weight of 456.54 g/mol, XLogP of 8.16, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-bis(diethoxyphosphoryl)tridecane is sourced from PubChem (CID 172732742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).