4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid

C13H23O7P — CID 118895962

IUPAC4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)C(CCC(=O)O)CP(=O)(OCC)OCC
InChIInChI=1S/C13H23O7P/c1-4-9-18-13(16)11(7-8-12(14)15)10-21(17,19-5-2)20-6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyMQUATJSTFIDMNW-UHFFFAOYSA-N
MW322.29 g/mol
LogP2.46
Rot. Bonds12

About 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid

4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid (PubChem CID 118895962) has the molecular formula C13H23O7P and a molecular weight of 322.29 g/mol. Its IUPAC name is 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid.

Molecular Properties

Compound Name4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
PubChem CID118895962
Molecular FormulaC13H23O7P
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC Name4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
SMILESC=CCOC(=O)C(CCC(=O)O)CP(=O)(OCC)OCC
InChIInChI=1S/C13H23O7P/c1-4-9-18-13(16)11(7-8-12(14)15)10-21(17,19-5-2)20-6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15)
InChIKeyMQUATJSTFIDMNW-UHFFFAOYSA-N
XLogP2.46
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 159621156
2-[bis[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phosphorylmethyl]pentanedioic acid
CID 134564914
2-[bis(3-ethoxypropoxy)phosphorylmethyl]pentanedioic acid
CID 140903597
diethoxyphosphorylmethyl prop-2-enyl carbonate
CID 23420194
(4S)-5-amino-4-(diethoxyphosphorylmethylamino)-5-oxopentanoic acid
CID 46931731
bis(prop-2-enyl) 2-[[(4-acetyloxyphenyl)methoxy-[(4-methylphenyl)methoxy]phosphoryl]methyl]pentanedioate
CID 130310759
ethyl 2-(diethoxyphosphorylmethyl)-4-oxohexanoate
CID 132563183
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
4-diethoxyphosphoryl-5-hydroxypentanoic acid
CID 175815296
3-diethoxyphosphorylprop-1-ene
CID 573014
13-diethoxyphosphoryltridecanoic acid
CID 87637864

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid?
The IUPAC name of 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid (CID 118895962) is 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid.
What is the SMILES notation for 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid?
The canonical SMILES for 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid is C=CCOC(=O)C(CCC(=O)O)CP(=O)(OCC)OCC.
What is the InChIKey of 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid?
The InChIKey is MQUATJSTFIDMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23O7P/c1-4-9-18-13(16)11(7-8-12(14)15)10-21(17,19-5-2)20-6-3/h4,11H,1,5-10H2,2-3H3,(H,14,15).
What are the key properties of 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid?
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid has a molecular weight of 322.29 g/mol, XLogP of 2.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid is sourced from PubChem (CID 118895962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).