[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate

C11H13O7P — CID 89183902

IUPAC[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate
SMILESC=CC(=O)OP(=O)(O)OC(C)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C11H13O7P/c1-5-8(12)11(4,9(13)6-2)18-19(15,16)17-10(14)7-3/h5-7H,1-3H2,4H3,(H,15,16)
InChIKeyWTXFLTYNSBRNPM-UHFFFAOYSA-N
MW288.19 g/mol
LogP1.10
Rot. Bonds8

About [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate

[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate (PubChem CID 89183902) has the molecular formula C11H13O7P and a molecular weight of 288.19 g/mol. Its IUPAC name is [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate.

Molecular Properties

Compound Name[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate
PubChem CID89183902
Molecular FormulaC11H13O7P
Molecular Weight288.19 g/mol
Exact Mass288.04
IUPAC Name[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate
SMILESC=CC(=O)OP(=O)(O)OC(C)(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C11H13O7P/c1-5-8(12)11(4,9(13)6-2)18-19(15,16)17-10(14)7-3/h5-7H,1-3H2,4H3,(H,15,16)
InChIKeyWTXFLTYNSBRNPM-UHFFFAOYSA-N
XLogP1.10
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.19
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate with MolForge

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Related Compounds

[methyl-[(2-methylpropan-2-yl)oxy]phosphoryl] prop-2-enoate
CID 174794227
phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate
CID 174813927
[hydroxy(1-hydroxyethoxy)phosphoryl] prop-2-enoate
CID 22644198
ethyl(prop-2-enoyloxy)phosphinic acid
CID 174324939
2-hydroxypropan-2-yl prop-2-enoate
CID 22726323
methyl prop-2-enoate;phosphoric acid
CID 174689976
(2-amino-3-oxopent-4-en-2-yl)phosphonic acid
CID 150100333
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
CID 171853521
phosphono prop-2-enoate;1,3,5-triazine-2,4,6-triamine
CID 174636064
tert-butyl prop-2-enoate
CID 158231977
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964

Frequently Asked Questions

What is the IUPAC name of [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate?
The IUPAC name of [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate (CID 89183902) is [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate.
What is the SMILES notation for [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate?
The canonical SMILES for [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate is C=CC(=O)OP(=O)(O)OC(C)(C(=O)C=C)C(=O)C=C.
What is the InChIKey of [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate?
The InChIKey is WTXFLTYNSBRNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13O7P/c1-5-8(12)11(4,9(13)6-2)18-19(15,16)17-10(14)7-3/h5-7H,1-3H2,4H3,(H,15,16).
What are the key properties of [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate?
[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate has a molecular weight of 288.19 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate is sourced from PubChem (CID 89183902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).