3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid

C39H74O4 — CID 134775732

IUPAC3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(36-38(40)41)43-39(42)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36H2,1-2H3,(H,40,41)/b16-14-
InChIKeyWGMFBDHYVMZISN-PEZBUJJGSA-N
MW607.02 g/mol
LogP13.06
Rot. Bonds35

About 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid

3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid (PubChem CID 134775732) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid.

Molecular Properties

Compound Name3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
PubChem CID134775732
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
SMILESCCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(36-38(40)41)43-39(42)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36H2,1-2H3,(H,40,41)/b16-14-
InChIKeyWGMFBDHYVMZISN-PEZBUJJGSA-N
XLogP13.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.06
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

3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-tetradec-7-enoyl]oxydodecanoic acid
CID 171120171
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
(Z)-3-decanoyloxyhexadec-9-enoic acid
CID 171120163
3-[(Z)-hexadec-9-enoyl]oxyoctanoic acid
CID 171117495
3-[(Z)-hexadec-9-enoyl]oxytridecanoic acid
CID 171117555
3-[(Z)-nonadec-10-enoyl]oxyundecanoic acid
CID 171117603
3-[(Z)-tetradec-9-enoyl]oxydodecanoic acid
CID 171117413
3-[(Z)-dodec-5-enoyl]oxyoctanoic acid
CID 171120168
(3R)-3-dodec-5-enoyloxydecanoic acid
CID 71351193

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid?
The IUPAC name of 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid (CID 134775732) is 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid.
What is the SMILES notation for 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid?
The canonical SMILES for 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid is CCCCCC/C=C\CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid?
The InChIKey is WGMFBDHYVMZISN-PEZBUJJGSA-N. The full InChI is InChI=1S/C39H74O4/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-37(36-38(40)41)43-39(42)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h14,16,37H,3-13,15,17-36H2,1-2H3,(H,40,41)/b16-14-.
What are the key properties of 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid?
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid has a molecular weight of 607.02 g/mol, XLogP of 13.06, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid is sourced from PubChem (CID 134775732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).