23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid

C37H70O4 — CID 166097747

IUPAC23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-2-3-4-5-6-7-18-22-25-28-31-34-37(40)41-35-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-27-30-33-36(38)39/h5-6H,2-4,7-35H2,1H3,(H,38,39)/b6-5-
InChIKeyLVLPZHRGHMMWFH-WAYWQWQTSA-N
MW578.96 g/mol
LogP12.28
Rot. Bonds34

About 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid

23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid (PubChem CID 166097747) has the molecular formula C37H70O4 and a molecular weight of 578.96 g/mol. Its IUPAC name is 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid.

Molecular Properties

Compound Name23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
PubChem CID166097747
Molecular FormulaC37H70O4
Molecular Weight578.96 g/mol
Exact Mass578.53
IUPAC Name23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid
SMILESCCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H70O4/c1-2-3-4-5-6-7-18-22-25-28-31-34-37(40)41-35-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-27-30-33-36(38)39/h5-6H,2-4,7-35H2,1H3,(H,38,39)/b6-5-
InChIKeyLVLPZHRGHMMWFH-WAYWQWQTSA-N
XLogP12.28
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.96
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The IUPAC name of 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid (CID 166097747) is 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid.
What is the SMILES notation for 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The canonical SMILES for 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid is CCCC/C=C\CCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
The InChIKey is LVLPZHRGHMMWFH-WAYWQWQTSA-N. The full InChI is InChI=1S/C37H70O4/c1-2-3-4-5-6-7-18-22-25-28-31-34-37(40)41-35-32-29-26-23-20-17-15-13-11-9-8-10-12-14-16-19-21-24-27-30-33-36(38)39/h5-6H,2-4,7-35H2,1H3,(H,38,39)/b6-5-.
What are the key properties of 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid?
23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid has a molecular weight of 578.96 g/mol, XLogP of 12.28, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[(Z)-tetradec-9-enoyl]oxytricosanoic acid is sourced from PubChem (CID 166097747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).