[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate

C15H30O8P2 — CID 19699967

IUPAC[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
SMILESCCOP(=O)(OCC)C(C/C=C/COC(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C15H30O8P2/c1-6-20-24(17,21-7-2)15(12-10-11-13-19-14(5)16)25(18,22-8-3)23-9-4/h10-11,15H,6-9,12-13H2,1-5H3/b11-10+
InChIKeyPPLQCQDFDPUIBZ-ZHACJKMWSA-N
MW400.35 g/mol
LogP4.35
Rot. Bonds14

About [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate

[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate (PubChem CID 19699967) has the molecular formula C15H30O8P2 and a molecular weight of 400.35 g/mol. Its IUPAC name is [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
PubChem CID19699967
Molecular FormulaC15H30O8P2
Molecular Weight400.35 g/mol
Exact Mass400.14
IUPAC Name[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
SMILESCCOP(=O)(OCC)C(C/C=C/COC(C)=O)P(=O)(OCC)OCC
InChIInChI=1S/C15H30O8P2/c1-6-20-24(17,21-7-2)15(12-10-11-13-19-14(5)16)25(18,22-8-3)23-9-4/h10-11,15H,6-9,12-13H2,1-5H3/b11-10+
InChIKeyPPLQCQDFDPUIBZ-ZHACJKMWSA-N
XLogP4.35
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
4-hydroxybut-2-enyl acetate
CID 54073989
3,3-bis(diethoxyphosphoryl)propanoic acid
CID 19689030
(4-diethoxyphosphoryl-3-methylbut-2-enyl) acetate
CID 141413650
2-[2,2-bis(diethoxyphosphoryl)ethyl]propanedioic acid
CID 23283927
[(E)-3-dimethoxyphosphorylprop-2-enyl] acetate
CID 11052829
2-amino-4,4-bis(diethoxyphosphoryl)butanamide
CID 134929357
N-[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl]-N-methylaniline
CID 101272794
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate
CID 102440535
[(2E,8Z)-tetradeca-2,8-dienyl] acetate
CID 177398223
[2-diethoxyphosphoryl-2-(ethoxycarbonylamino)ethyl] acetate
CID 12063673

Frequently Asked Questions

What is the IUPAC name of [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate?
The IUPAC name of [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate (CID 19699967) is [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate.
What is the SMILES notation for [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate?
The canonical SMILES for [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate is CCOP(=O)(OCC)C(C/C=C/COC(C)=O)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate?
The InChIKey is PPLQCQDFDPUIBZ-ZHACJKMWSA-N. The full InChI is InChI=1S/C15H30O8P2/c1-6-20-24(17,21-7-2)15(12-10-11-13-19-14(5)16)25(18,22-8-3)23-9-4/h10-11,15H,6-9,12-13H2,1-5H3/b11-10+.
What are the key properties of [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate?
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate has a molecular weight of 400.35 g/mol, XLogP of 4.35, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate is sourced from PubChem (CID 19699967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).