4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid

C21H36O4 — CID 14852595

IUPAC4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
SMILESCCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-18-19(25-21)15-14-16-20(22)23/h11-13,17,19,21H,2-10,14-16,18H2,1H3,(H,22,23)/b12-11+,17-13+
InChIKeyHYKAIGKXFRZCDW-AETJLUGGSA-N
MW352.52 g/mol
LogP5.63
Rot. Bonds15

About 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid

4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid (PubChem CID 14852595) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
PubChem CID14852595
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid
SMILESCCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1
InChIInChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-18-19(25-21)15-14-16-20(22)23/h11-13,17,19,21H,2-10,14-16,18H2,1H3,(H,22,23)/b12-11+,17-13+
InChIKeyHYKAIGKXFRZCDW-AETJLUGGSA-N
XLogP5.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid (CID 14852595) is 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid is CCCCCCCCCC/C=C/C=C/C1OCC(CCCC(=O)O)O1.
What is the InChIKey of 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
The InChIKey is HYKAIGKXFRZCDW-AETJLUGGSA-N. The full InChI is InChI=1S/C21H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-21-24-18-19(25-21)15-14-16-20(22)23/h11-13,17,19,21H,2-10,14-16,18H2,1H3,(H,22,23)/b12-11+,17-13+.
What are the key properties of 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid?
4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid has a molecular weight of 352.52 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1E,3E)-tetradeca-1,3-dienyl]-1,3-dioxolan-4-yl]butanoic acid is sourced from PubChem (CID 14852595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).