methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate

C10H14O5 — CID 134870960

IUPACmethyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
SMILESC/C=C/[C@@H](OC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-4-5-8(10(13)14-3)15-9(12)6-7(2)11/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m1/s1
InChIKeyIVGOPWCLMWCBCG-WTSVBCDHSA-N
MW214.22 g/mol
LogP0.63
Rot. Bonds5

About methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate

methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate (PubChem CID 134870960) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate.

Molecular Properties

Compound Namemethyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
PubChem CID134870960
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate
SMILESC/C=C/[C@@H](OC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C10H14O5/c1-4-5-8(10(13)14-3)15-9(12)6-7(2)11/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m1/s1
InChIKeyIVGOPWCLMWCBCG-WTSVBCDHSA-N
XLogP0.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-5-oxo-2H-pyran-2-yl]methyl butanoate
CID 145962393
ethyl (2S,3R)-3-[(E)-prop-1-enyl]oxirane-2-carboxylate
CID 10820809
Diethyl 3,6-dihydro-2H-pyran-2,2-dicarboxylate
CID 556968
methyl 3,6-dihydro-2H-pyran-2-carboxylate
CID 13756578
methyl (2S,3E,5E)-2-methyl-2-(3-oxobutanoyloxy)octa-3,5-dienoate
CID 11277179
(2E)-1-Methyl-2-buten-1-yl 3-oxobutanoate
CID 12604169
Diethyl 4,5-epoxy-2-hexenedioate
CID 129803461
Ethyl 2,3-epoxy-6-oxo-4-heptenoate
CID 129803618
2H-Pyran-2,2-dicarboxylic acid, 3,6-dihydro-6-methyl-, diethyl ester
CID 565728
dimethyl 3-[(E)-prop-1-enyl]-1,4-dioxane-2,2-dicarboxylate
CID 10657901
4-O-[5-[(E)-4-methoxy-4-oxobut-2-enoyl]oxy-4-oxocyclopent-2-en-1-yl] 1-O-methyl (E)-but-2-enedioate
CID 9949721
trans-3-acetoxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10013476

Frequently Asked Questions

What is the IUPAC name of methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate?
The IUPAC name of methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate (CID 134870960) is methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate.
What is the SMILES notation for methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate?
The canonical SMILES for methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate is C/C=C/[C@@H](OC(=O)CC(C)=O)C(=O)OC.
What is the InChIKey of methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate?
The InChIKey is IVGOPWCLMWCBCG-WTSVBCDHSA-N. The full InChI is InChI=1S/C10H14O5/c1-4-5-8(10(13)14-3)15-9(12)6-7(2)11/h4-5,8H,6H2,1-3H3/b5-4+/t8-/m1/s1.
What are the key properties of methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate?
methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate has a molecular weight of 214.22 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,2R)-2-(3-oxobutanoyloxy)pent-3-enoate is sourced from PubChem (CID 134870960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).