[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate

C13H23O6P — CID 11449609

IUPAC[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate
SMILESCOP(=O)(OC)C(/C=C/CC(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C13H23O6P/c1-10(2)7-6-8-13(20(16,17-4)18-5)19-12(15)9-11(3)14/h6,8,10,13H,7,9H2,1-5H3/b8-6+
InChIKeyWNZKJRIVERMLEA-SOFGYWHQSA-N
MW306.30 g/mol
LogP2.92
Rot. Bonds9

About [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate

[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate (PubChem CID 11449609) has the molecular formula C13H23O6P and a molecular weight of 306.30 g/mol. Its IUPAC name is [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate
PubChem CID11449609
Molecular FormulaC13H23O6P
Molecular Weight306.30 g/mol
Exact Mass306.12
IUPAC Name[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate
SMILESCOP(=O)(OC)C(/C=C/CC(C)C)OC(=O)CC(C)=O
InChIInChI=1S/C13H23O6P/c1-10(2)7-6-8-13(20(16,17-4)18-5)19-12(15)9-11(3)14/h6,8,10,13H,7,9H2,1-5H3/b8-6+
InChIKeyWNZKJRIVERMLEA-SOFGYWHQSA-N
XLogP2.92
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-1-dimethoxyphosphorylhept-2-enyl] methyl carbonate
CID 11437437
[(E)-6-methylhept-3-en-2-yl] acetate
CID 135085622
1-silylethyl 3-oxobutanoate
CID 175146910
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
4,8-dimethylnon-5-en-2-one
CID 91493464
1-dimethoxyphosphorylprop-2-enyl 2-chloroacetate
CID 71365069
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
CID 58092548
(E)-6-methylhept-3-en-2-one
CID 5462986
[(E,1R)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl] methyl carbonate
CID 71682922
CID 172760784
CID 172760784
(E)-N,6-dimethylhept-3-en-2-amine
CID 167073805
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181

Frequently Asked Questions

What is the IUPAC name of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate?
The IUPAC name of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate (CID 11449609) is [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate.
What is the SMILES notation for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate?
The canonical SMILES for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate is COP(=O)(OC)C(/C=C/CC(C)C)OC(=O)CC(C)=O.
What is the InChIKey of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate?
The InChIKey is WNZKJRIVERMLEA-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H23O6P/c1-10(2)7-6-8-13(20(16,17-4)18-5)19-12(15)9-11(3)14/h6,8,10,13H,7,9H2,1-5H3/b8-6+.
What are the key properties of [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate?
[(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate has a molecular weight of 306.30 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-dimethoxyphosphoryl-5-methylhex-2-enyl] 3-oxobutanoate is sourced from PubChem (CID 11449609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).