2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid

C12H21O6P — CID 21338258

IUPAC2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid
SMILESCC(=O)C(C)CP(C)(=O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21O6P/c1-8(9(2)13)6-19(3,18)7-10(12(16)17)4-5-11(14)15/h8,10H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHBZLVLQQBDMWQX-UHFFFAOYSA-N
MW292.27 g/mol
LogP1.77
Rot. Bonds9

About 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid

2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid (PubChem CID 21338258) has the molecular formula C12H21O6P and a molecular weight of 292.27 g/mol. Its IUPAC name is 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid
PubChem CID21338258
Molecular FormulaC12H21O6P
Molecular Weight292.27 g/mol
Exact Mass292.11
IUPAC Name2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid
SMILESCC(=O)C(C)CP(C)(=O)CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C12H21O6P/c1-8(9(2)13)6-19(3,18)7-10(12(16)17)4-5-11(14)15/h8,10H,4-7H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyHBZLVLQQBDMWQX-UHFFFAOYSA-N
XLogP1.77
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.27
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid (CID 21338258) is 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid is CC(=O)C(C)CP(C)(=O)CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid?
The InChIKey is HBZLVLQQBDMWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O6P/c1-8(9(2)13)6-19(3,18)7-10(12(16)17)4-5-11(14)15/h8,10H,4-7H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid?
2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid has a molecular weight of 292.27 g/mol, XLogP of 1.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-(2-methyl-3-oxobutyl)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 21338258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).