2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid

C14H23O8P — CID 174529163

IUPAC2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)c1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/C9H11O4P.C5H12O4/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;6-1-5(2-7,3-8)4-9/h1-5H,6-7H2,(H,10,11)(H,12,13);6-9H,1-4H2
InChIKeyNJDNQAODAIZPKY-UHFFFAOYSA-N
MW350.30 g/mol
LogP-1.00
Rot. Bonds8

About 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid

2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid (PubChem CID 174529163) has the molecular formula C14H23O8P and a molecular weight of 350.30 g/mol. Its IUPAC name is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid.

Molecular Properties

Compound Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid
PubChem CID174529163
Molecular FormulaC14H23O8P
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid
SMILESO=C(O)CCP(=O)(O)c1ccccc1.OCC(CO)(CO)CO
InChIInChI=1S/C9H11O4P.C5H12O4/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;6-1-5(2-7,3-8)4-9/h1-5H,6-7H2,(H,10,11)(H,12,13);6-9H,1-4H2
InChIKeyNJDNQAODAIZPKY-UHFFFAOYSA-N
XLogP-1.00
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.30
LogP ≤ 5-1.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[hydroxy(phenyl)phosphoryl]propanoic acid;praseodymium
CID 175321703
ethane;3-[hydroxy(phenyl)phosphoryl]propanoic acid
CID 90760124
3-[hydroxy-(4-methylphenyl)phosphoryl]propanoic acid
CID 19011091
3-[(4-butylphenyl)-hydroxyphosphoryl]propanoic acid
CID 19011083
2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765115
(3-oxo-3-prop-2-enoxypropyl)-phenylphosphinic acid
CID 58971179
bis(2,2-bis(hydroxymethyl)propane-1,3-diol);tetrakis(butanedioic acid)
CID 173039595
3-[methoxy(phenyl)phosphoryl]propanoic acid
CID 141176838
2,2-bis(hydroxymethyl)propane-1,3-diol;phthalic acid
CID 158388365
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-phenylmethoxypropanoic acid)
CID 174146659
phenylphosphonic acid;terbium
CID 175289814
phenylphosphonic acid;phosphane
CID 157219344

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The IUPAC name of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid (CID 174529163) is 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid.
What is the SMILES notation for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The canonical SMILES for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid is O=C(O)CCP(=O)(O)c1ccccc1.OCC(CO)(CO)CO.
What is the InChIKey of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid?
The InChIKey is NJDNQAODAIZPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11O4P.C5H12O4/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8;6-1-5(2-7,3-8)4-9/h1-5H,6-7H2,(H,10,11)(H,12,13);6-9H,1-4H2.
What are the key properties of 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid?
2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid has a molecular weight of 350.30 g/mol, XLogP of -1.00, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(hydroxymethyl)propane-1,3-diol;3-[hydroxy(phenyl)phosphoryl]propanoic acid is sourced from PubChem (CID 174529163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).