(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid

C37H68O4 — CID 138235841

IUPAC(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
SMILESCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-34-37(40)41-35(31-27-23-21-10-8-6-4-2)32-28-25-26-29-33-36(38)39/h14-15,27,31,35H,3-13,16-26,28-30,32-34H2,1-2H3,(H,38,39)/b15-14-,31-27-
InChIKeyPIWFTDQWEHROSR-FWUOIQSCSA-N
MW576.95 g/mol
LogP12.06
Rot. Bonds32

About (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid

(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid (PubChem CID 138235841) has the molecular formula C37H68O4 and a molecular weight of 576.95 g/mol. Its IUPAC name is (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
PubChem CID138235841
Molecular FormulaC37H68O4
Molecular Weight576.95 g/mol
Exact Mass576.51
IUPAC Name(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
SMILESCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C37H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-34-37(40)41-35(31-27-23-21-10-8-6-4-2)32-28-25-26-29-33-36(38)39/h14-15,27,31,35H,3-13,16-26,28-30,32-34H2,1-2H3,(H,38,39)/b15-14-,31-27-
InChIKeyPIWFTDQWEHROSR-FWUOIQSCSA-N
XLogP12.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 512.06
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

(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671
(Z)-8-dodecanoyloxyoctadec-9-enoic acid
CID 138218220
(Z)-8-heptanoyloxynonadec-9-enoic acid
CID 138314262
(Z)-8-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
CID 138303168
(Z)-8-[(13Z,16Z)-docosa-13,16-dienoyl]oxynonadec-9-enoic acid
CID 138156519

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid?
The IUPAC name of (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid (CID 138235841) is (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid?
The canonical SMILES for (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid is CCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid?
The InChIKey is PIWFTDQWEHROSR-FWUOIQSCSA-N. The full InChI is InChI=1S/C37H68O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-30-34-37(40)41-35(31-27-23-21-10-8-6-4-2)32-28-25-26-29-33-36(38)39/h14-15,27,31,35H,3-13,16-26,28-30,32-34H2,1-2H3,(H,38,39)/b15-14-,31-27-.
What are the key properties of (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid?
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid has a molecular weight of 576.95 g/mol, XLogP of 12.06, 32 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid is sourced from PubChem (CID 138235841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).