2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid

C13H20O6 — CID 135010803

IUPAC2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCCOC(=O)/C(C)=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H20O6/c1-3-17-12(16)10(2)5-4-6-13(9-11(14)15)18-7-8-19-13/h5H,3-4,6-9H2,1-2H3,(H,14,15)/b10-5+
InChIKeyLVNQJSLTPMWKET-BJMVGYQFSA-N
MW272.30 g/mol
LogP1.49
Rot. Bonds7

About 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135010803) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135010803
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCCOC(=O)/C(C)=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H20O6/c1-3-17-12(16)10(2)5-4-6-13(9-11(14)15)18-7-8-19-13/h5H,3-4,6-9H2,1-2H3,(H,14,15)/b10-5+
InChIKeyLVNQJSLTPMWKET-BJMVGYQFSA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
dimethyl (Z)-2-(oxolan-2-yl)but-2-enedioate
CID 66509186
3-(1'-Acetoxybutyl)-5-hydroxy-5-methyl-2(5h)-furanone
CID 129864041
2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011198
2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011200
methyl (3aR,6S,7aS)-6-hydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135033016
2-[2-[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038753
2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135038766
(3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylic acid
CID 135044693
methyl (3aS,7aR)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxole-4-carboxylate
CID 162415989
1,4-Dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 12854653
2-(Oxolan-2-yl)but-2-enedioic acid
CID 54547800

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135010803) is 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid is CCOC(=O)/C(C)=C/CCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is LVNQJSLTPMWKET-BJMVGYQFSA-N. The full InChI is InChI=1S/C13H20O6/c1-3-17-12(16)10(2)5-4-6-13(9-11(14)15)18-7-8-19-13/h5H,3-4,6-9H2,1-2H3,(H,14,15)/b10-5+.
What are the key properties of 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 272.30 g/mol, XLogP of 1.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135010803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).