4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid

C20H36O4 — CID 19733981

IUPAC4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)CCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22/h15,18H,2-14,16-17H2,1H3,(H,21,22)/b18-15+
InChIKeyAAOLBOYYCDRABH-OBGWFSINSA-N
MW340.50 g/mol
LogP6.00
Rot. Bonds17

About 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid

4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid (PubChem CID 19733981) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
PubChem CID19733981
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Name4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCC/C=C/OC(=O)CCC(=O)O
InChIInChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22/h15,18H,2-14,16-17H2,1H3,(H,21,22)/b18-15+
InChIKeyAAOLBOYYCDRABH-OBGWFSINSA-N
XLogP6.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.50
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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
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
4-[(E)-dodec-1-enoxy]-4-oxobutanoic acid;phenylmercury
CID 70400786
2-(4-oct-1-enoxy-4-oxobutanoyl)oxyacetic acid
CID 175185141
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
[(E)-hex-1-enyl] heptacosanoate
CID 102118777
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid (CID 19733981) is 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCC/C=C/OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid?
The InChIKey is AAOLBOYYCDRABH-OBGWFSINSA-N. The full InChI is InChI=1S/C20H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22/h15,18H,2-14,16-17H2,1H3,(H,21,22)/b18-15+.
What are the key properties of 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid?
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid has a molecular weight of 340.50 g/mol, XLogP of 6.00, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid is sourced from PubChem (CID 19733981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).