dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid

C5H10O5P+ — CID 175383399

IUPACdihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.O=[P+](O)O
InChIInChI=1S/C5H8O2.HO3P/c1-4(2)3-5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);(H-,1,2,3)/p+1
InChIKeyYPEGSVAQMCYNNH-UHFFFAOYSA-O
MW181.10 g/mol
LogP0.67
Rot. Bonds1

About dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid

dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid (PubChem CID 175383399) has the molecular formula C5H10O5P+ and a molecular weight of 181.10 g/mol. Its IUPAC name is dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid.

Molecular Properties

Compound Namedihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
PubChem CID175383399
Molecular FormulaC5H10O5P+
Molecular Weight181.10 g/mol
Exact Mass181.03
IUPAC Namedihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid
SMILESCC(C)=CC(=O)O.O=[P+](O)O
InChIInChI=1S/C5H8O2.HO3P/c1-4(2)3-5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);(H-,1,2,3)/p+1
InChIKeyYPEGSVAQMCYNNH-UHFFFAOYSA-O
XLogP0.67
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

azane;3-methylbut-2-enoic acid
CID 21422194
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
calcium;hydride;3-methylbut-2-enoic acid
CID 175564859
ethene;3-methylbut-2-enoic acid
CID 157400085
2-methylbut-2-enoic acid;3-methylbut-2-enoic acid
CID 158806773
3-methylbut-2-enoic acid;propane-1,2,3-triol
CID 161237614
butane-1,3-diol;3-methylbut-2-enoic acid
CID 157144589
CID 139242674
CID 139242674
(2Z,4E,6Z)-3,6-dimethylocta-2,4,6-trienedioic acid
CID 134855099
(2Z)-3-(methoxymethyl)-5-methylhexa-2,4-dienoic acid
CID 101175528
acetic acid;acetyl acetate;dihydroxy(oxo)phosphanium
CID 126843366
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251

Frequently Asked Questions

What is the IUPAC name of dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid?
The IUPAC name of dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid (CID 175383399) is dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid.
What is the SMILES notation for dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid?
The canonical SMILES for dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid is CC(C)=CC(=O)O.O=[P+](O)O.
What is the InChIKey of dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid?
The InChIKey is YPEGSVAQMCYNNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H8O2.HO3P/c1-4(2)3-5(6)7;1-4(2)3/h3H,1-2H3,(H,6,7);(H-,1,2,3)/p+1.
What are the key properties of dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid?
dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid has a molecular weight of 181.10 g/mol, XLogP of 0.67, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy(oxo)phosphanium;3-methylbut-2-enoic acid is sourced from PubChem (CID 175383399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).