(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid

C6H11O5P — CID 88853042

IUPAC(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
SMILESC=C(C)C(=O)C(O)CP(=O)(O)O
InChIInChI=1S/C6H11O5P/c1-4(2)6(8)5(7)3-12(9,10)11/h5,7H,1,3H2,2H3,(H2,9,10,11)
InChIKeyBRTJBUWWBCJUAF-UHFFFAOYSA-N
MW194.12 g/mol
LogP-0.33
Rot. Bonds4

About (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid

(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid (PubChem CID 88853042) has the molecular formula C6H11O5P and a molecular weight of 194.12 g/mol. Its IUPAC name is (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid.

Molecular Properties

Compound Name(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
PubChem CID88853042
Molecular FormulaC6H11O5P
Molecular Weight194.12 g/mol
Exact Mass194.03
IUPAC Name(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid
SMILESC=C(C)C(=O)C(O)CP(=O)(O)O
InChIInChI=1S/C6H11O5P/c1-4(2)6(8)5(7)3-12(9,10)11/h5,7H,1,3H2,2H3,(H2,9,10,11)
InChIKeyBRTJBUWWBCJUAF-UHFFFAOYSA-N
XLogP-0.33
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.12
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-hydroxy-2-methylhept-1-en-3-one
CID 103454011
2-(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 19789204
2-(2-methylprop-2-enoyloxy)but-3-enylphosphonic acid
CID 174524119
[2-methyl-4-(2-methylprop-2-enoyloxy)butyl]phosphonic acid
CID 139818991
2,3-bis(2-methylprop-2-enoyloxy)propylphosphonic acid
CID 102099810
4-[hydroxy-(2-hydroxy-4-methyl-3-oxopent-4-enoxy)phosphoryl]oxybutyl-trimethylazanium
CID 174959993
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
4-hydroxy-2-methyl-5-(1-methylpyrrolidin-1-ium-1-yl)pent-1-en-3-one
CID 87264797
4-(3-hydroxy-5-methyl-4-oxohex-5-enoxy)-4-oxobutanoic acid
CID 87223612
tris[5-(hydroxymethyl)-2,7-dimethyl-4-(2-methylprop-2-enoyl)-3,6-dioxoocta-1,7-dien-4-yl] phosphate
CID 139672809
(3-chloro-2-hydroxypropyl)-(2-hydroxy-4-methyl-3-oxopent-4-enyl)-dimethylazanium
CID 174412638

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid?
The IUPAC name of (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid (CID 88853042) is (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid.
What is the SMILES notation for (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid?
The canonical SMILES for (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid is C=C(C)C(=O)C(O)CP(=O)(O)O.
What is the InChIKey of (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid?
The InChIKey is BRTJBUWWBCJUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O5P/c1-4(2)6(8)5(7)3-12(9,10)11/h5,7H,1,3H2,2H3,(H2,9,10,11).
What are the key properties of (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid?
(2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid has a molecular weight of 194.12 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-4-methyl-3-oxopent-4-enyl)phosphonic acid is sourced from PubChem (CID 88853042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).