4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid

C9H17O7P — CID 19107770

IUPAC4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid
SMILESCOC(=O)C(C(=O)O)C(C)CP(=O)(OC)OC
InChIInChI=1S/C9H17O7P/c1-6(5-17(13,15-3)16-4)7(8(10)11)9(12)14-2/h6-7H,5H2,1-4H3,(H,10,11)
InChIKeyJQOSRWWGIPVCNC-UHFFFAOYSA-N
MW268.20 g/mol
LogP0.98
Rot. Bonds7

About 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid

4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid (PubChem CID 19107770) has the molecular formula C9H17O7P and a molecular weight of 268.20 g/mol. Its IUPAC name is 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid.

Molecular Properties

Compound Name4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid
PubChem CID19107770
Molecular FormulaC9H17O7P
Molecular Weight268.20 g/mol
Exact Mass268.07
IUPAC Name4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid
SMILESCOC(=O)C(C(=O)O)C(C)CP(=O)(OC)OC
InChIInChI=1S/C9H17O7P/c1-6(5-17(13,15-3)16-4)7(8(10)11)9(12)14-2/h6-7H,5H2,1-4H3,(H,10,11)
InChIKeyJQOSRWWGIPVCNC-UHFFFAOYSA-N
XLogP0.98
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-dimethoxyphosphoryl-2-methylpropanoic acid
CID 88734508
(1-acetyloxy-3-dimethoxyphosphoryl-2-methylpropyl) acetate
CID 71392975
(2R)-4-methoxy-3-methoxycarbonyl-2-methyl-4-oxobutanoic acid
CID 134916986
dimethyl 2,3-bis[[ethyl(methoxy)phosphoryl]oxy]butanedioate
CID 88549328
(2S)-2-amino-N-(dimethoxyphosphorylmethyl)propanamide
CID 54500040
(2S)-4-methoxy-3-methoxycarbonyl-4-oxo-2-propan-2-ylbutanoic acid
CID 87816169
tetramethyl 2-methylpropane-1,1,3,3-tetracarboxylate
CID 2192496
2-amino-4-dimethoxyphosphorylbutanoic acid
CID 14607816
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
[methoxy(propan-2-yloxy)phosphoryl]methyl acetate
CID 10965753

Frequently Asked Questions

What is the IUPAC name of 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid?
The IUPAC name of 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid (CID 19107770) is 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid.
What is the SMILES notation for 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid?
The canonical SMILES for 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid is COC(=O)C(C(=O)O)C(C)CP(=O)(OC)OC.
What is the InChIKey of 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid?
The InChIKey is JQOSRWWGIPVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O7P/c1-6(5-17(13,15-3)16-4)7(8(10)11)9(12)14-2/h6-7H,5H2,1-4H3,(H,10,11).
What are the key properties of 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid?
4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid has a molecular weight of 268.20 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dimethoxyphosphoryl-2-methoxycarbonyl-3-methylbutanoic acid is sourced from PubChem (CID 19107770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).