phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate

C8H13O7P — CID 174813927

IUPACphosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(OCC)C(=O)OP(=O)(O)O
InChIInChI=1S/C8H13O7P/c1-4-6(9)8(3,14-5-2)7(10)15-16(11,12)13/h4H,1,5H2,2-3H3,(H2,11,12,13)
InChIKeyFHTSFFVQFNRHLS-UHFFFAOYSA-N
MW252.16 g/mol
LogP0.17
Rot. Bonds6

About phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate

phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate (PubChem CID 174813927) has the molecular formula C8H13O7P and a molecular weight of 252.16 g/mol. Its IUPAC name is phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate.

Molecular Properties

Compound Namephosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate
PubChem CID174813927
Molecular FormulaC8H13O7P
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Namephosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate
SMILESC=CC(=O)C(C)(OCC)C(=O)OP(=O)(O)O
InChIInChI=1S/C8H13O7P/c1-4-6(9)8(3,14-5-2)7(10)15-16(11,12)13/h4H,1,5H2,2-3H3,(H2,11,12,13)
InChIKeyFHTSFFVQFNRHLS-UHFFFAOYSA-N
XLogP0.17
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-ethoxy-2-methyl-3-oxopent-4-enoic acid
CID 174884314
[hydroxy-(4-methyl-3,5-dioxohepta-1,6-dien-4-yl)oxyphosphoryl] prop-2-enoate
CID 89183902
prop-2-enoic acid;1,1,1-triethoxypropane
CID 174826427
4-(ethylamino)-4-methylpent-1-en-3-one
CID 116566077
(2-amino-3-oxopent-4-en-2-yl)phosphonic acid
CID 150100333
[4-(2-hydroxy-2-methyl-3-oxopent-4-enyl)phenyl] dihydrogen phosphate
CID 174408974
ethyl dihydrogen phosphate;methyl prop-2-enoate
CID 158276127
sodium;1,1-diethoxyethyl dihydrogen phosphate;hydride
CID 175400534
3-ethoxy-3-methylpent-4-en-2-one
CID 71399854
ethyl(prop-2-enoyloxy)phosphinic acid
CID 174324939
diethoxyphosphoryl 2,2-dimethylpropanoate
CID 131858368
phosphono 2,2,2-trifluoroacetate
CID 57464439

Frequently Asked Questions

What is the IUPAC name of phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate?
The IUPAC name of phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate (CID 174813927) is phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate.
What is the SMILES notation for phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate?
The canonical SMILES for phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate is C=CC(=O)C(C)(OCC)C(=O)OP(=O)(O)O.
What is the InChIKey of phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate?
The InChIKey is FHTSFFVQFNRHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O7P/c1-4-6(9)8(3,14-5-2)7(10)15-16(11,12)13/h4H,1,5H2,2-3H3,(H2,11,12,13).
What are the key properties of phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate?
phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate has a molecular weight of 252.16 g/mol, XLogP of 0.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2-ethoxy-2-methyl-3-oxopent-4-enoate is sourced from PubChem (CID 174813927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).