(Z)-8-heptanoyloxynonadec-9-enoic acid

C26H48O4 — CID 138314262

IUPAC(Z)-8-heptanoyloxynonadec-9-enoic acid
SMILESCCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h16,20,24H,3-15,17-19,21-23H2,1-2H3,(H,27,28)/b20-16-
InChIKeyZLOPBCOOJRJDFE-SILNSSARSA-N
MW424.67 g/mol
LogP7.99
Rot. Bonds22

About (Z)-8-heptanoyloxynonadec-9-enoic acid

(Z)-8-heptanoyloxynonadec-9-enoic acid (PubChem CID 138314262) has the molecular formula C26H48O4 and a molecular weight of 424.67 g/mol. Its IUPAC name is (Z)-8-heptanoyloxynonadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-heptanoyloxynonadec-9-enoic acid
PubChem CID138314262
Molecular FormulaC26H48O4
Molecular Weight424.67 g/mol
Exact Mass424.36
IUPAC Name(Z)-8-heptanoyloxynonadec-9-enoic acid
SMILESCCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC
InChIInChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h16,20,24H,3-15,17-19,21-23H2,1-2H3,(H,27,28)/b20-16-
InChIKeyZLOPBCOOJRJDFE-SILNSSARSA-N
XLogP7.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 57.99
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)-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-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146
(Z)-8-pentacosanoyloxytetradec-9-enoic acid
CID 138153651
(Z)-8-tetracosanoyloxytetradec-9-enoic acid
CID 138171715
(Z)-8-octanoyloxytetradec-9-enoic acid
CID 138301418
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887

Frequently Asked Questions

What is the IUPAC name of (Z)-8-heptanoyloxynonadec-9-enoic acid?
The IUPAC name of (Z)-8-heptanoyloxynonadec-9-enoic acid (CID 138314262) is (Z)-8-heptanoyloxynonadec-9-enoic acid.
What is the SMILES notation for (Z)-8-heptanoyloxynonadec-9-enoic acid?
The canonical SMILES for (Z)-8-heptanoyloxynonadec-9-enoic acid is CCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCC.
What is the InChIKey of (Z)-8-heptanoyloxynonadec-9-enoic acid?
The InChIKey is ZLOPBCOOJRJDFE-SILNSSARSA-N. The full InChI is InChI=1S/C26H48O4/c1-3-5-7-9-10-11-12-13-16-20-24(21-17-14-15-18-22-25(27)28)30-26(29)23-19-8-6-4-2/h16,20,24H,3-15,17-19,21-23H2,1-2H3,(H,27,28)/b20-16-.
What are the key properties of (Z)-8-heptanoyloxynonadec-9-enoic acid?
(Z)-8-heptanoyloxynonadec-9-enoic acid has a molecular weight of 424.67 g/mol, XLogP of 7.99, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-heptanoyloxynonadec-9-enoic acid is sourced from PubChem (CID 138314262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).