2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid

C13H20O6 — CID 135011198

IUPAC2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCCOC(=O)/C=C/CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H20O6/c1-2-17-12(16)6-4-3-5-7-13(10-11(14)15)18-8-9-19-13/h4,6H,2-3,5,7-10H2,1H3,(H,14,15)/b6-4+
InChIKeyXMAXCNSMNIMWOE-GQCTYLIASA-N
MW272.30 g/mol
LogP1.49
Rot. Bonds8

About 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135011198) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135011198
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCCOC(=O)/C=C/CCCC1(CC(=O)O)OCCO1
InChIInChI=1S/C13H20O6/c1-2-17-12(16)6-4-3-5-7-13(10-11(14)15)18-8-9-19-13/h4,6H,2-3,5,7-10H2,1H3,(H,14,15)/b6-4+
InChIKeyXMAXCNSMNIMWOE-GQCTYLIASA-N
XLogP1.49
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid with MolForge

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Related Compounds

Cladosporester C
CID 156581609
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
3,6-Epoxy-7-nonene-1,9 dioic acid
CID 129829017
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
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
(S)-1-(2,3-Dihydroxypropyl) 10-methyl dec-2-enedioate
CID 168442711
1,4-Dioxaspiro[4.5]dec-6-ene-7-carboxylic acid
CID 12854653
methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
CID 59316188

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135011198) is 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid is CCOC(=O)/C=C/CCCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is XMAXCNSMNIMWOE-GQCTYLIASA-N. The full InChI is InChI=1S/C13H20O6/c1-2-17-12(16)6-4-3-5-7-13(10-11(14)15)18-8-9-19-13/h4,6H,2-3,5,7-10H2,1H3,(H,14,15)/b6-4+.
What are the key properties of 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 272.30 g/mol, XLogP of 1.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135011198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).