2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate

C12H26O7P2 — CID 13172423

IUPAC2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate
SMILESC=CC(C)(OP(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26O7P2/c1-7-12(6,20(13,15-8-2)16-9-3)19-21(14,17-10-4)18-11-5/h7H,1,8-11H2,2-6H3
InChIKeyJTMXTRJQYZVBTD-UHFFFAOYSA-N
MW344.28 g/mol
LogP4.35
Rot. Bonds12

About 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate

2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate (PubChem CID 13172423) has the molecular formula C12H26O7P2 and a molecular weight of 344.28 g/mol. Its IUPAC name is 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate.

Molecular Properties

Compound Name2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate
PubChem CID13172423
Molecular FormulaC12H26O7P2
Molecular Weight344.28 g/mol
Exact Mass344.12
IUPAC Name2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate
SMILESC=CC(C)(OP(=O)(OCC)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H26O7P2/c1-7-12(6,20(13,15-8-2)16-9-3)19-21(14,17-10-4)18-11-5/h7H,1,8-11H2,2-6H3
InChIKeyJTMXTRJQYZVBTD-UHFFFAOYSA-N
XLogP4.35
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate?
The IUPAC name of 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate (CID 13172423) is 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate.
What is the SMILES notation for 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate?
The canonical SMILES for 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate is C=CC(C)(OP(=O)(OCC)OCC)P(=O)(OCC)OCC.
What is the InChIKey of 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate?
The InChIKey is JTMXTRJQYZVBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O7P2/c1-7-12(6,20(13,15-8-2)16-9-3)19-21(14,17-10-4)18-11-5/h7H,1,8-11H2,2-6H3.
What are the key properties of 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate?
2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate has a molecular weight of 344.28 g/mol, XLogP of 4.35, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphorylbut-3-en-2-yl diethyl phosphate is sourced from PubChem (CID 13172423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).