6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid

C9H17O5P — CID 58609437

IUPAC6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
SMILESCC(C(=O)O)C(C)C(=O)CCP(C)(=O)O
InChIInChI=1S/C9H17O5P/c1-6(7(2)9(11)12)8(10)4-5-15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyBNBVMXUKVHQTFF-UHFFFAOYSA-N
MW236.20 g/mol
LogP1.20
Rot. Bonds6

About 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid

6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid (PubChem CID 58609437) has the molecular formula C9H17O5P and a molecular weight of 236.20 g/mol. Its IUPAC name is 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid.

Molecular Properties

Compound Name6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
PubChem CID58609437
Molecular FormulaC9H17O5P
Molecular Weight236.20 g/mol
Exact Mass236.08
IUPAC Name6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
SMILESCC(C(=O)O)C(C)C(=O)CCP(C)(=O)O
InChIInChI=1S/C9H17O5P/c1-6(7(2)9(11)12)8(10)4-5-15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyBNBVMXUKVHQTFF-UHFFFAOYSA-N
XLogP1.20
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.20
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
CID 158506302
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
3-aminobutyl(methyl)phosphinic acid;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88602394
(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856
4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
CID 176523212
sodium;2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;hydride
CID 173033369
(4-amino-3,4-dioxobutyl)-methylphosphinic acid
CID 15653739
2-[3-[hydroxy(methyl)phosphoryl]propyl]hexanedioic acid
CID 87930790
2-(carboxyamino)-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 88946059
2-methyl-3-phosphonopentanedioic acid
CID 19107762
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
2-phosphonopropanoic acid;3-phosphonopropanoic acid
CID 161192791

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid?
The IUPAC name of 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid (CID 58609437) is 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid.
What is the SMILES notation for 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid?
The canonical SMILES for 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid is CC(C(=O)O)C(C)C(=O)CCP(C)(=O)O.
What is the InChIKey of 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid?
The InChIKey is BNBVMXUKVHQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O5P/c1-6(7(2)9(11)12)8(10)4-5-15(3,13)14/h6-7H,4-5H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid?
6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid has a molecular weight of 236.20 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid is sourced from PubChem (CID 58609437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).