2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid

C11H16O5 — CID 135038766

IUPAC2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(=O)/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C11H16O5/c1-9(12)4-2-3-5-11(8-10(13)14)15-6-7-16-11/h2,4H,3,5-8H2,1H3,(H,13,14)/b4-2+
InChIKeyIWHGDRXGRRNECI-DUXPYHPUSA-N
MW228.24 g/mol
LogP1.13
Rot. Bonds6

About 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid

2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid (PubChem CID 135038766) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
PubChem CID135038766
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid
SMILESCC(=O)/C=C/CCC1(CC(=O)O)OCCO1
InChIInChI=1S/C11H16O5/c1-9(12)4-2-3-5-11(8-10(13)14)15-6-7-16-11/h2,4H,3,5-8H2,1H3,(H,13,14)/b4-2+
InChIKeyIWHGDRXGRRNECI-DUXPYHPUSA-N
XLogP1.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-But-3-enyl-1,3-dioxolan-2-yl)acetic acid
CID 14545748
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
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
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)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 9991278
2-[2-[(Z)-4-cyclopropylbut-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 10466253

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid (CID 135038766) is 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid is CC(=O)/C=C/CCC1(CC(=O)O)OCCO1.
What is the InChIKey of 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
The InChIKey is IWHGDRXGRRNECI-DUXPYHPUSA-N. The full InChI is InChI=1S/C11H16O5/c1-9(12)4-2-3-5-11(8-10(13)14)15-6-7-16-11/h2,4H,3,5-8H2,1H3,(H,13,14)/b4-2+.
What are the key properties of 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid?
2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid has a molecular weight of 228.24 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-5-oxohex-3-enyl]-1,3-dioxolan-2-yl]acetic acid is sourced from PubChem (CID 135038766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).