2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid

C9H17O9P — CID 165361288

IUPAC2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid
SMILESCC(CO)OP(=O)(OC(C)C(=O)O)OC(C)C(=O)O
InChIInChI=1S/C9H17O9P/c1-5(4-10)16-19(15,17-6(2)8(11)12)18-7(3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyUBZAGZILEIMIIF-UHFFFAOYSA-N
MW300.20 g/mol
LogP0.47
Rot. Bonds9

About 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid

2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid (PubChem CID 165361288) has the molecular formula C9H17O9P and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid
PubChem CID165361288
Molecular FormulaC9H17O9P
Molecular Weight300.20 g/mol
Exact Mass300.06
IUPAC Name2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid
SMILESCC(CO)OP(=O)(OC(C)C(=O)O)OC(C)C(=O)O
InChIInChI=1S/C9H17O9P/c1-5(4-10)16-19(15,17-6(2)8(11)12)18-7(3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyUBZAGZILEIMIIF-UHFFFAOYSA-N
XLogP0.47
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-dimethoxyphosphoryloxypropanoic acid
CID 88549351
tributan-2-yl phosphate
CID 11482502
dicalcium;hydride;2-phosphonooxypropanoic acid
CID 174241121
2-diethylphosphoryloxypropan-1-ol
CID 137435698
bis(1-hydroxypropan-2-yl) carbonate
CID 87589930
butan-2-yl dipropan-2-yl phosphate
CID 71379379
tris[(2R)-1-chloropropan-2-yl] phosphate
CID 91827061
carbonic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 157221053
CID 87097403
CID 87097403
2-hydroxypropanoic acid;propane-1,2-diol
CID 87142668
2-[ethyl(propyl)phosphoryl]oxypropan-1-ol
CID 129142575
2-[[(2S)-1-hydroxypropan-2-yl]oxymethyl]-3,3-dimethylbutanoic acid
CID 87350035

Frequently Asked Questions

What is the IUPAC name of 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid (CID 165361288) is 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid is CC(CO)OP(=O)(OC(C)C(=O)O)OC(C)C(=O)O.
What is the InChIKey of 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid?
The InChIKey is UBZAGZILEIMIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17O9P/c1-5(4-10)16-19(15,17-6(2)8(11)12)18-7(3)9(13)14/h5-7,10H,4H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid?
2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid has a molecular weight of 300.20 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-carboxyethoxy(1-hydroxypropan-2-yloxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 165361288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).