9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid

C38H72O4 — CID 134731283

IUPAC9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35H2,1-2H3,(H,39,40)/b15-13-
InChIKeyFXTFYVITUFVGHB-SQFISAMPSA-N
MW592.99 g/mol
LogP12.67
Rot. Bonds34

About 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid

9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid (PubChem CID 134731283) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
PubChem CID134731283
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Name9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O
InChIInChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35H2,1-2H3,(H,39,40)/b15-13-
InChIKeyFXTFYVITUFVGHB-SQFISAMPSA-N
XLogP12.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.67
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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The IUPAC name of 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid (CID 134731283) is 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid.
What is the SMILES notation for 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The canonical SMILES for 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid is CCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O.
What is the InChIKey of 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
The InChIKey is FXTFYVITUFVGHB-SQFISAMPSA-N. The full InChI is InChI=1S/C38H72O4/c1-3-5-7-9-11-13-15-16-18-20-22-27-31-35-38(41)42-36(33-29-25-23-26-30-34-37(39)40)32-28-24-21-19-17-14-12-10-8-6-4-2/h13,15,36H,3-12,14,16-35H2,1-2H3,(H,39,40)/b15-13-.
What are the key properties of 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid?
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid has a molecular weight of 592.99 g/mol, XLogP of 12.67, 34 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134731283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).