3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid

C10H13O6P — CID 175308769

IUPAC3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
SMILESCc1ccc(OP(=O)(O)OCCC(=O)O)cc1
InChIInChI=1S/C10H13O6P/c1-8-2-4-9(5-3-8)16-17(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14)
InChIKeySVALPUPUKYDRLX-UHFFFAOYSA-N
MW260.18 g/mol
LogP1.97
Rot. Bonds6

About 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid

3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid (PubChem CID 175308769) has the molecular formula C10H13O6P and a molecular weight of 260.18 g/mol. Its IUPAC name is 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
PubChem CID175308769
Molecular FormulaC10H13O6P
Molecular Weight260.18 g/mol
Exact Mass260.04
IUPAC Name3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid
SMILESCc1ccc(OP(=O)(O)OCCC(=O)O)cc1
InChIInChI=1S/C10H13O6P/c1-8-2-4-9(5-3-8)16-17(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14)
InChIKeySVALPUPUKYDRLX-UHFFFAOYSA-N
XLogP1.97
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.18
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methylphenyl) 2-methylpropyl hydrogen phosphate
CID 175181889
4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221
4-[hydroxy(phenoxy)phosphoryl]oxybutyl phenyl hydrogen phosphate
CID 101208823
(4-methylphenyl) [4-(3-oxo-3-phenylpropyl)phenyl] hydrogen phosphate
CID 21410631
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
3-[hydroxy-(4-methylphenyl)phosphoryl]propanoic acid
CID 19011091
[hydroxy(phenoxy)phosphoryl] bis(4-methylphenyl) phosphate
CID 87480708
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
CID 165116957

Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid?
The IUPAC name of 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid (CID 175308769) is 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid?
The canonical SMILES for 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid is Cc1ccc(OP(=O)(O)OCCC(=O)O)cc1.
What is the InChIKey of 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid?
The InChIKey is SVALPUPUKYDRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13O6P/c1-8-2-4-9(5-3-8)16-17(13,14)15-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid?
3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid has a molecular weight of 260.18 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy-(4-methylphenoxy)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 175308769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).