4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C13H25O6P — CID 159621156

IUPAC4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCOP(C)(=O)CC(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25O6P/c1-6-18-20(5,17)9-10(7-8-11(14)15)12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyVSDXIBFUVWNPMB-UHFFFAOYSA-N
MW308.31 g/mol
LogP2.75
Rot. Bonds8

About 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 159621156) has the molecular formula C13H25O6P and a molecular weight of 308.31 g/mol. Its IUPAC name is 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID159621156
Molecular FormulaC13H25O6P
Molecular Weight308.31 g/mol
Exact Mass308.14
IUPAC Name4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCCOP(C)(=O)CC(CCC(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C13H25O6P/c1-6-18-20(5,17)9-10(7-8-11(14)15)12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyVSDXIBFUVWNPMB-UHFFFAOYSA-N
XLogP2.75
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 15186645
4-(diethoxyphosphorylmethyl)-5-oxo-5-prop-2-enoxypentanoic acid
CID 118895962
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925
(4R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxohenicosanoic acid
CID 158555441
tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
2-methyl-3-[(2-methylpropan-2-yl)oxy-[5-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentyl]phosphoryl]propanoic acid
CID 18418070
(4R)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-4-(propan-2-ylamino)pentanoic acid
CID 155043416
(4S)-4-(methylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58427308
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384
(4S)-5-(2-diethoxyphosphorylethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 118965928
7-[(2-methylpropan-2-yl)oxy]-6-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxoheptanoic acid
CID 175493030
3-[(2-methylpropan-2-yl)oxycarbonyl]undecanoic acid
CID 15500493

Frequently Asked Questions

What is the IUPAC name of 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 159621156) is 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CCOP(C)(=O)CC(CCC(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is VSDXIBFUVWNPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25O6P/c1-6-18-20(5,17)9-10(7-8-11(14)15)12(16)19-13(2,3)4/h10H,6-9H2,1-5H3,(H,14,15).
What are the key properties of 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 308.31 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethoxy(methyl)phosphoryl]methyl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 159621156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).