2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid

C10H17O9P — CID 57014596

IUPAC2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid
SMILESCC(C(=O)O)C(CC(=O)OCCCP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H17O9P/c1-6(9(12)13)7(10(14)15)5-8(11)19-3-2-4-20(16,17)18/h6-7H,2-5H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyCSTUIBIQEKXBNG-UHFFFAOYSA-N
MW312.21 g/mol
LogP-0.09
Rot. Bonds9

About 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid

2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid (PubChem CID 57014596) has the molecular formula C10H17O9P and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid
PubChem CID57014596
Molecular FormulaC10H17O9P
Molecular Weight312.21 g/mol
Exact Mass312.06
IUPAC Name2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid
SMILESCC(C(=O)O)C(CC(=O)OCCCP(=O)(O)O)C(=O)O
InChIInChI=1S/C10H17O9P/c1-6(9(12)13)7(10(14)15)5-8(11)19-3-2-4-20(16,17)18/h6-7H,2-5H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)
InChIKeyCSTUIBIQEKXBNG-UHFFFAOYSA-N
XLogP-0.09
TPSA158.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 5-0.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-acetyloxypropylphosphonic acid
CID 21412700
3-butoxycarbonyl-2-methylpentanedioic acid
CID 101279056
bis(4-methoxybutyl) 3-methylpentanedioate
CID 101278770
(3-butoxy-3-oxopropyl)phosphonic acid
CID 87359491
bis(4-methoxybutyl) 2,3-dimethylbutanedioate
CID 101278780
11-(2-bromo-2-methylpropanoyl)oxyundecylphosphonic acid
CID 59562089
2,3-dimethyl-4-oxo-4-pentoxybutanoic acid
CID 23514768
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
2-[2-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-2-oxoethyl]-3-(2-oxo-2-propoxyethyl)butanedioic acid;2-[2-(2-methoxyethoxy)ethoxy]ethyl pentanoate
CID 161498390
1-O,3-O-diheptyl 2-O-(4-hydroxybutyl) butane-1,2,3-tricarboxylate
CID 101279047
4-(5-methylhexoxy)-4-oxo-2-sulfanylbutanoic acid
CID 135128257
4-(2,2-dimethylbutanoyloxy)butylphosphonic acid
CID 153447261

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid?
The IUPAC name of 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid (CID 57014596) is 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid.
What is the SMILES notation for 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid?
The canonical SMILES for 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid is CC(C(=O)O)C(CC(=O)OCCCP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid?
The InChIKey is CSTUIBIQEKXBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17O9P/c1-6(9(12)13)7(10(14)15)5-8(11)19-3-2-4-20(16,17)18/h6-7H,2-5H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18).
What are the key properties of 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid?
2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid has a molecular weight of 312.21 g/mol, XLogP of -0.09, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-2-(3-phosphonopropoxy)ethyl]butanedioic acid is sourced from PubChem (CID 57014596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).