4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid

C52H98O6 — CID 173398040

IUPAC4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-57-52(56)49(48-50(53)54)58-51(55)46-44-42-40-38-36-14-12-10-8-6-4-2/h16-17,49H,3-15,18-48H2,1-2H3,(H,53,54)
InChIKeyVDOBDKGPWGJLNI-UHFFFAOYSA-N
MW819.35 g/mol
LogP16.90
Rot. Bonds48

About 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid

4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid (PubChem CID 173398040) has the molecular formula C52H98O6 and a molecular weight of 819.35 g/mol. Its IUPAC name is 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid.

Molecular Properties

Compound Name4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid
PubChem CID173398040
Molecular FormulaC52H98O6
Molecular Weight819.35 g/mol
Exact Mass818.74
IUPAC Name4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid
SMILESCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C52H98O6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-57-52(56)49(48-50(53)54)58-51(55)46-44-42-40-38-36-14-12-10-8-6-4-2/h16-17,49H,3-15,18-48H2,1-2H3,(H,53,54)
InChIKeyVDOBDKGPWGJLNI-UHFFFAOYSA-N
XLogP16.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.35
LogP ≤ 516.90
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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Related Compounds

17-docos-13-enoyloxyheptadecanoic acid
CID 166098020
27-tetracos-15-enoyloxyheptacosanoic acid
CID 166098088
27-octadec-9-enoyloxyheptacosanoic acid
CID 54307945
12-icos-13-enoyloxydodecanoic acid
CID 166098152
10-octadec-9-enoxy-10-oxodecanoic acid
CID 162351314
33-icos-13-enoyloxytritriacontanoic acid
CID 166098133
15-[(Z)-nonadec-10-enoyl]oxypentadecanoic acid
CID 171117672
dioctyl dodecanedioate;bis((Z)-octadec-9-enoic acid)
CID 157244345
30-icos-13-enoyloxytriacontanoic acid
CID 166098023
(Z)-octadec-9-enoic acid;[(Z)-octadec-9-enyl] octadecanoate
CID 88508616
38-icos-13-enoyloxyoctatriacontanoic acid
CID 166097610
28-icos-13-enoyloxyoctacosanoic acid
CID 166098257

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid?
The IUPAC name of 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid (CID 173398040) is 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid.
What is the SMILES notation for 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid?
The canonical SMILES for 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid is CCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(CC(=O)O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid?
The InChIKey is VDOBDKGPWGJLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H98O6/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-57-52(56)49(48-50(53)54)58-51(55)46-44-42-40-38-36-14-12-10-8-6-4-2/h16-17,49H,3-15,18-48H2,1-2H3,(H,53,54).
What are the key properties of 4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid?
4-oxo-3-tetradecanoyloxy-4-tetratriacont-25-enoxybutanoic acid has a molecular weight of 819.35 g/mol, XLogP of 16.90, 48 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-tetratriacont-25-enoxybutanoic acid is sourced from PubChem (CID 173398040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).