17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid

C42H80O4 — CID 134759185

IUPAC17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-10-11-12-13-14-18-21-24-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-22-19-16-15-17-20-23-26-30-34-38-41(43)44/h13-14,40H,3-12,15-39H2,1-2H3,(H,43,44)/b14-13-
InChIKeyPSJIRAPOMYZAGZ-YPKPFQOOSA-N
MW649.10 g/mol
LogP14.23
Rot. Bonds38

About 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid

17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid (PubChem CID 134759185) has the molecular formula C42H80O4 and a molecular weight of 649.10 g/mol. Its IUPAC name is 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
PubChem CID134759185
Molecular FormulaC42H80O4
Molecular Weight649.10 g/mol
Exact Mass648.61
IUPAC Name17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C42H80O4/c1-3-5-7-9-10-11-12-13-14-18-21-24-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-22-19-16-15-17-20-23-26-30-34-38-41(43)44/h13-14,40H,3-12,15-39H2,1-2H3,(H,43,44)/b14-13-
InChIKeyPSJIRAPOMYZAGZ-YPKPFQOOSA-N
XLogP14.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.10
LogP ≤ 514.23
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
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
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 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
The IUPAC name of 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid (CID 134759185) is 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
The canonical SMILES for 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
The InChIKey is PSJIRAPOMYZAGZ-YPKPFQOOSA-N. The full InChI is InChI=1S/C42H80O4/c1-3-5-7-9-10-11-12-13-14-18-21-24-27-31-35-39-42(45)46-40(36-32-28-8-6-4-2)37-33-29-25-22-19-16-15-17-20-23-26-30-34-38-41(43)44/h13-14,40H,3-12,15-39H2,1-2H3,(H,43,44)/b14-13-.
What are the key properties of 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid?
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid has a molecular weight of 649.10 g/mol, XLogP of 14.23, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134759185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).