4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid

C52H98O6 — CID 88633381

IUPAC4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-28-31-33-36-39-42-45-48(44-41-38-35-32-30-27-23-20-17-14-11-8-5-2)57-52(56)49(47-50(53)54)58-51(55)46-43-40-37-34-29-21-18-15-12-9-6-3/h24-25,48-49H,4-23,26-47H2,1-3H3,(H,53,54)/b25-24-
InChIKeyPMPVWWIFYWEFCY-IZHYLOQSSA-N
MW819.35 g/mol
LogP16.89
Rot. Bonds47

About 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid

4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid (PubChem CID 88633381) has the molecular formula C52H98O6 and a molecular weight of 819.35 g/mol. Its IUPAC name is 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid.

Molecular Properties

Compound Name4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid
PubChem CID88633381
Molecular FormulaC52H98O6
Molecular Weight819.35 g/mol
Exact Mass818.74
IUPAC Name4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-28-31-33-36-39-42-45-48(44-41-38-35-32-30-27-23-20-17-14-11-8-5-2)57-52(56)49(47-50(53)54)58-51(55)46-43-40-37-34-29-21-18-15-12-9-6-3/h24-25,48-49H,4-23,26-47H2,1-3H3,(H,53,54)/b25-24-
InChIKeyPMPVWWIFYWEFCY-IZHYLOQSSA-N
XLogP16.89
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds47
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 516.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid?
The IUPAC name of 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid (CID 88633381) is 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid.
What is the SMILES notation for 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid?
The canonical SMILES for 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid is CCCCCCCC/C=C\CCCCCCCCC(CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid?
The InChIKey is PMPVWWIFYWEFCY-IZHYLOQSSA-N. The full InChI is InChI=1S/C52H98O6/c1-4-7-10-13-16-19-22-24-25-26-28-31-33-36-39-42-45-48(44-41-38-35-32-30-27-23-20-17-14-11-8-5-2)57-52(56)49(47-50(53)54)58-51(55)46-43-40-37-34-29-21-18-15-12-9-6-3/h24-25,48-49H,4-23,26-47H2,1-3H3,(H,53,54)/b25-24-.
What are the key properties of 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid?
4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid has a molecular weight of 819.35 g/mol, XLogP of 16.89, 47 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-tetradecanoyloxy-4-[(Z)-tetratriacont-25-en-16-yl]oxybutanoic acid is sourced from PubChem (CID 88633381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).