3-carboxybut-2-enyl-hydroxy-oxophosphanium

C5H8O4P+ — CID 173162493

IUPAC3-carboxybut-2-enyl-hydroxy-oxophosphanium
SMILESCC(=CC[P+](=O)O)C(=O)O
InChIInChI=1S/C5H7O4P/c1-4(5(6)7)2-3-10(8)9/h2H,3H2,1H3,(H-,6,7,8,9)/p+1
InChIKeyQSTHRXWJONIDBZ-UHFFFAOYSA-O
MW163.09 g/mol
LogP0.75
Rot. Bonds3

About 3-carboxybut-2-enyl-hydroxy-oxophosphanium

3-carboxybut-2-enyl-hydroxy-oxophosphanium (PubChem CID 173162493) has the molecular formula C5H8O4P+ and a molecular weight of 163.09 g/mol. Its IUPAC name is 3-carboxybut-2-enyl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name3-carboxybut-2-enyl-hydroxy-oxophosphanium
PubChem CID173162493
Molecular FormulaC5H8O4P+
Molecular Weight163.09 g/mol
Exact Mass163.02
IUPAC Name3-carboxybut-2-enyl-hydroxy-oxophosphanium
SMILESCC(=CC[P+](=O)O)C(=O)O
InChIInChI=1S/C5H7O4P/c1-4(5(6)7)2-3-10(8)9/h2H,3H2,1H3,(H-,6,7,8,9)/p+1
InChIKeyQSTHRXWJONIDBZ-UHFFFAOYSA-O
XLogP0.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.09
LogP ≤ 50.75
H-Bond Donors ≤ 52
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

CID 158703292
CID 158703292
4-fluoro-2-methylbut-2-enoic acid
CID 57003998
(E)-2-methyl-4-(methylamino)but-2-enoic acid
CID 87093602
2,13-dimethyltetradeca-2,12-dienedioic acid
CID 173279289
(Z)-4-[hydroxy(methyl)amino]-2-methylbut-2-enoic acid
CID 131276688
2-methyl-6-oxohept-2-enoic acid
CID 85419897
2-methylhex-2-enoic acid;tetrahydrofluoride
CID 174467468
5-ethylsulfanyl-2-methylpent-2-enoic acid
CID 57201465
methanediimine;bis(2-methylpent-2-enoic acid)
CID 173345731
6-iodo-2-methylhexa-2,5-dienoic acid
CID 173232639
(E,5R)-5-hydroxy-2-methylhex-2-enoic acid
CID 55302737
(E)-5,5-dihydroxy-2-methylhex-2-enoic acid
CID 88726203

Frequently Asked Questions

What is the IUPAC name of 3-carboxybut-2-enyl-hydroxy-oxophosphanium?
The IUPAC name of 3-carboxybut-2-enyl-hydroxy-oxophosphanium (CID 173162493) is 3-carboxybut-2-enyl-hydroxy-oxophosphanium.
What is the SMILES notation for 3-carboxybut-2-enyl-hydroxy-oxophosphanium?
The canonical SMILES for 3-carboxybut-2-enyl-hydroxy-oxophosphanium is CC(=CC[P+](=O)O)C(=O)O.
What is the InChIKey of 3-carboxybut-2-enyl-hydroxy-oxophosphanium?
The InChIKey is QSTHRXWJONIDBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H7O4P/c1-4(5(6)7)2-3-10(8)9/h2H,3H2,1H3,(H-,6,7,8,9)/p+1.
What are the key properties of 3-carboxybut-2-enyl-hydroxy-oxophosphanium?
3-carboxybut-2-enyl-hydroxy-oxophosphanium has a molecular weight of 163.09 g/mol, XLogP of 0.75, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxybut-2-enyl-hydroxy-oxophosphanium is sourced from PubChem (CID 173162493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).