2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid

C16H21O7P — CID 54370789

IUPAC2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
SMILESCC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)C(O)c1ccccc1
InChIInChI=1S/C16H21O7P/c1-2-6-13(12(15(19)20)9-10-14(17)18)24(22,23)16(21)11-7-4-3-5-8-11/h2-8,12-13,16,21H,9-10H2,1H3,(H,17,18)(H,19,20)(H,22,23)
InChIKeyUTAXKAHWANBGHG-UHFFFAOYSA-N
MW356.31 g/mol
LogP2.46
Rot. Bonds9

About 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid

2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid (PubChem CID 54370789) has the molecular formula C16H21O7P and a molecular weight of 356.31 g/mol. Its IUPAC name is 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid.

Molecular Properties

Compound Name2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
PubChem CID54370789
Molecular FormulaC16H21O7P
Molecular Weight356.31 g/mol
Exact Mass356.10
IUPAC Name2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid
SMILESCC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)C(O)c1ccccc1
InChIInChI=1S/C16H21O7P/c1-2-6-13(12(15(19)20)9-10-14(17)18)24(22,23)16(21)11-7-4-3-5-8-11/h2-8,12-13,16,21H,9-10H2,1H3,(H,17,18)(H,19,20)(H,22,23)
InChIKeyUTAXKAHWANBGHG-UHFFFAOYSA-N
XLogP2.46
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.31
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[benzyl(hydroxy)phosphoryl]but-2-enyl]pentanedioic acid
CID 54066349
2-[1-[hydroxy(1-phenylethyl)phosphoryl]ethyl]pentanedioic acid
CID 19357738
2-[1-[hydroxy-[methoxy(phenyl)methyl]phosphoryl]ethyl]pentanedioic acid
CID 70267801
2-[[hydroxy(naphthalen-1-yl)phosphoryl]-phenylmethyl]pentanedioic acid
CID 19357810
dimethylphosphoryl(phenyl)methanol
CID 58658737
2-[1-[hydroxy(pyridin-3-yl)phosphoryl]propyl]pentanedioic acid
CID 19357727
(2R,3R)-2,3-dibenzylhexanedioic acid
CID 172870209
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
2-[1-[hydroxy(pyridin-2-yl)phosphoryl]ethyl]pentanedioic acid
CID 19357725
[[hydroxy(phenyl)methyl]-phenylphosphoryl]-phenylmethanol
CID 3784616
4-[[5-(ethylamino)-5-oxopentanoyl]amino]-4-phenylbutanoic acid
CID 119201300
3-[hydroxy(1-hydroxybut-2-enyl)phosphoryl]propanoic acid
CID 3580242

Frequently Asked Questions

What is the IUPAC name of 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid?
The IUPAC name of 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid (CID 54370789) is 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid.
What is the SMILES notation for 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid?
The canonical SMILES for 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid is CC=CC(C(CCC(=O)O)C(=O)O)P(=O)(O)C(O)c1ccccc1.
What is the InChIKey of 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid?
The InChIKey is UTAXKAHWANBGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21O7P/c1-2-6-13(12(15(19)20)9-10-14(17)18)24(22,23)16(21)11-7-4-3-5-8-11/h2-8,12-13,16,21H,9-10H2,1H3,(H,17,18)(H,19,20)(H,22,23).
What are the key properties of 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid?
2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid has a molecular weight of 356.31 g/mol, XLogP of 2.46, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[hydroxy-[hydroxy(phenyl)methyl]phosphoryl]but-2-enyl]pentanedioic acid is sourced from PubChem (CID 54370789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).