13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid

C41H78O4 — CID 134749410

IUPAC13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-14-15-16-17-22-26-30-34-38-41(44)45-39(35-31-27-23-19-12-10-8-6-4-2)36-32-28-24-20-18-21-25-29-33-37-40(42)43/h13-14,39H,3-12,15-38H2,1-2H3,(H,42,43)/b14-13-
InChIKeyMGUXQWHIQLXLQL-YPKPFQOOSA-N
MW635.07 g/mol
LogP13.84
Rot. Bonds37

About 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid

13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid (PubChem CID 134749410) has the molecular formula C41H78O4 and a molecular weight of 635.07 g/mol. Its IUPAC name is 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid.

Molecular Properties

Compound Name13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
PubChem CID134749410
Molecular FormulaC41H78O4
Molecular Weight635.07 g/mol
Exact Mass634.59
IUPAC Name13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C41H78O4/c1-3-5-7-9-11-13-14-15-16-17-22-26-30-34-38-41(44)45-39(35-31-27-23-19-12-10-8-6-4-2)36-32-28-24-20-18-21-25-29-33-37-40(42)43/h13-14,39H,3-12,15-38H2,1-2H3,(H,42,43)/b14-13-
InChIKeyMGUXQWHIQLXLQL-YPKPFQOOSA-N
XLogP13.84
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 513.84
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
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 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid?
The IUPAC name of 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid (CID 134749410) is 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid.
What is the SMILES notation for 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid?
The canonical SMILES for 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid?
The InChIKey is MGUXQWHIQLXLQL-YPKPFQOOSA-N. The full InChI is InChI=1S/C41H78O4/c1-3-5-7-9-11-13-14-15-16-17-22-26-30-34-38-41(44)45-39(35-31-27-23-19-12-10-8-6-4-2)36-32-28-24-20-18-21-25-29-33-37-40(42)43/h13-14,39H,3-12,15-38H2,1-2H3,(H,42,43)/b14-13-.
What are the key properties of 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid?
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid has a molecular weight of 635.07 g/mol, XLogP of 13.84, 37 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid is sourced from PubChem (CID 134749410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).