2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid

C14H22O6 — CID 175185141

IUPAC2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
SMILESCCCCCCC=COC(=O)CCC(=O)OCC(=O)O
InChIInChI=1S/C14H22O6/c1-2-3-4-5-6-7-10-19-13(17)8-9-14(18)20-11-12(15)16/h7,10H,2-6,8-9,11H2,1H3,(H,15,16)
InChIKeyJBIRTZQQVDLAFV-UHFFFAOYSA-N
MW286.32 g/mol
LogP2.42
Rot. Bonds11

About 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid

2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid (PubChem CID 175185141) has the molecular formula C14H22O6 and a molecular weight of 286.32 g/mol. Its IUPAC name is 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
PubChem CID175185141
Molecular FormulaC14H22O6
Molecular Weight286.32 g/mol
Exact Mass286.14
IUPAC Name2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
SMILESCCCCCCC=COC(=O)CCC(=O)OCC(=O)O
InChIInChI=1S/C14H22O6/c1-2-3-4-5-6-7-10-19-13(17)8-9-14(18)20-11-12(15)16/h7,10H,2-6,8-9,11H2,1H3,(H,15,16)
InChIKeyJBIRTZQQVDLAFV-UHFFFAOYSA-N
XLogP2.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(2-oct-1-enoxy-2-oxoethyl) butanedioate
CID 175251434
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
barium(2+);hydride;4-oct-1-enoxy-4-oxobutanoic acid
CID 174053288
magnesium;4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid;hydride
CID 173357787
4-O-dodec-1-enyl 1-O-propyl butanedioate
CID 174051277
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
docos-1-enyl tetradecanoate
CID 141143815
octadec-1-enyl tetradecanoate
CID 71417711
undec-1-enyl pentanoate
CID 150139235
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777

Frequently Asked Questions

What is the IUPAC name of 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid?
The IUPAC name of 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid (CID 175185141) is 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid.
What is the SMILES notation for 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid?
The canonical SMILES for 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid is CCCCCCC=COC(=O)CCC(=O)OCC(=O)O.
What is the InChIKey of 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid?
The InChIKey is JBIRTZQQVDLAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6/c1-2-3-4-5-6-7-10-19-13(17)8-9-14(18)20-11-12(15)16/h7,10H,2-6,8-9,11H2,1H3,(H,15,16).
What are the key properties of 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid?
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid has a molecular weight of 286.32 g/mol, XLogP of 2.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid is sourced from PubChem (CID 175185141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).