4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid

C25H44O4 — CID 88680947

IUPAC4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid
SMILESC=CC/C(=C\CCCCCCCCCCCCCCCC)OC(=O)CCC(=O)O
InChIInChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19-4-2)29-25(28)22-21-24(26)27/h4,20H,2-3,5-19,21-22H2,1H3,(H,26,27)/b23-20+
InChIKeyLTHLQFSBSPFAKI-BSYVCWPDSA-N
MW408.62 g/mol
LogP7.73
Rot. Bonds21

About 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid

4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid (PubChem CID 88680947) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid
PubChem CID88680947
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid
SMILESC=CC/C(=C\CCCCCCCCCCCCCCCC)OC(=O)CCC(=O)O
InChIInChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19-4-2)29-25(28)22-21-24(26)27/h4,20H,2-3,5-19,21-22H2,1H3,(H,26,27)/b23-20+
InChIKeyLTHLQFSBSPFAKI-BSYVCWPDSA-N
XLogP7.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-nonadeca-1,4-dien-4-yloxy-4-oxobutanoic acid
CID 173413281
bis[(E)-tetradec-5-en-5-yl] butanedioate
CID 142743699
dipotassium bis(4-oxo-4-tetradec-5-en-5-yloxybutanoate)
CID 157230744
4-dodecanoyloxy-4-oxobutanoic acid
CID 18175857
4-hydroxytetradec-4-enoic acid
CID 88697585
dec-1-ene;dec-9-enoic acid
CID 87497067
1-hydroxyhex-1-enyl undec-10-enoate
CID 173165228
4-oct-2-enoyloxy-4-oxobutanoic acid
CID 151206958
heptanal;undec-10-enoic acid
CID 118865645
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
bis(butanedioic acid);decane
CID 159628544
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904

Frequently Asked Questions

What is the IUPAC name of 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid?
The IUPAC name of 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid (CID 88680947) is 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid.
What is the SMILES notation for 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid?
The canonical SMILES for 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid is C=CC/C(=C\CCCCCCCCCCCCCCCC)OC(=O)CCC(=O)O.
What is the InChIKey of 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid?
The InChIKey is LTHLQFSBSPFAKI-BSYVCWPDSA-N. The full InChI is InChI=1S/C25H44O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(19-4-2)29-25(28)22-21-24(26)27/h4,20H,2-3,5-19,21-22H2,1H3,(H,26,27)/b23-20+.
What are the key properties of 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid?
4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid has a molecular weight of 408.62 g/mol, XLogP of 7.73, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4E)-henicosa-1,4-dien-4-yl]oxy-4-oxobutanoic acid is sourced from PubChem (CID 88680947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).