2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid

C12H17O5P — CID 87160463

IUPAC2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
SMILESCC(OP(=O)(Oc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C12H17O5P/c1-9(2)18(15,16-10(3)12(13)14)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14)
InChIKeyLDTGXEWOCQFBIH-UHFFFAOYSA-N
MW272.24 g/mol
LogP3.16
Rot. Bonds6

About 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid

2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid (PubChem CID 87160463) has the molecular formula C12H17O5P and a molecular weight of 272.24 g/mol. Its IUPAC name is 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid.

Molecular Properties

Compound Name2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
PubChem CID87160463
Molecular FormulaC12H17O5P
Molecular Weight272.24 g/mol
Exact Mass272.08
IUPAC Name2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid
SMILESCC(OP(=O)(Oc1ccccc1)C(C)C)C(=O)O
InChIInChI=1S/C12H17O5P/c1-9(2)18(15,16-10(3)12(13)14)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14)
InChIKeyLDTGXEWOCQFBIH-UHFFFAOYSA-N
XLogP3.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.24
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-phenoxypropanoic acid;hydrofluoride
CID 161153787
2-methylpropane;triphenyl phosphate
CID 91193965
sodium;hydride;2-phenoxypropanoic acid
CID 174562261
potassium;hydride;2-phenoxypropanoic acid
CID 174805355
3-[tert-butyl(phenoxy)phosphoryl]oxybutan-2-one
CID 59440383
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
(S)-diphenoxyphosphoryl(phenyl)methanol
CID 36690824
2-amino-3-hydroxybutanoic acid;diphenyl hydrogen phosphate
CID 67577660
pentan-3-yl phenyl hydrogen phosphate
CID 175461995
(2S,3S)-2-amino-N-(1-diphenoxyphosphoryl-2-methylbutyl)-3-methylpentanamide
CID 10906158
[hydroxy(phenoxy)phosphoryl]oxidanium
CID 102269872
2,3-dimethyl-6-phenoxyhexanoic acid
CID 81008154

Frequently Asked Questions

What is the IUPAC name of 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The IUPAC name of 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid (CID 87160463) is 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid.
What is the SMILES notation for 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The canonical SMILES for 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid is CC(OP(=O)(Oc1ccccc1)C(C)C)C(=O)O.
What is the InChIKey of 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid?
The InChIKey is LDTGXEWOCQFBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O5P/c1-9(2)18(15,16-10(3)12(13)14)17-11-7-5-4-6-8-11/h4-10H,1-3H3,(H,13,14).
What are the key properties of 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid?
2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid has a molecular weight of 272.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[phenoxy(propan-2-yl)phosphoryl]oxypropanoic acid is sourced from PubChem (CID 87160463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).