(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid

C28H50O4 — CID 138289238

IUPAC(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
SMILESCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-28(31)32-26(22-18-6-4-2)23-19-16-17-20-24-27(29)30/h9-10,18,22,26H,3-8,11-17,19-21,23-25H2,1-2H3,(H,29,30)/b10-9-,22-18-
InChIKeyWLSXWTFOJBKGAC-QHZBRVJYSA-N
MW450.70 g/mol
LogP8.55
Rot. Bonds23

About (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid

(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid (PubChem CID 138289238) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
PubChem CID138289238
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid
SMILESCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-28(31)32-26(22-18-6-4-2)23-19-16-17-20-24-27(29)30/h9-10,18,22,26H,3-8,11-17,19-21,23-25H2,1-2H3,(H,29,30)/b10-9-,22-18-
InChIKeyWLSXWTFOJBKGAC-QHZBRVJYSA-N
XLogP8.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.55
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-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
CID 138170887
(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
CID 138303168
(Z)-10-[(Z)-heptadec-9-enoyl]oxyhenicos-11-enoic acid
CID 138195146
(Z)-8-[(Z)-icos-11-enoyl]oxyheptadec-9-enoic acid
CID 138235841
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyoctadec-9-enoic acid
CID 138262314
(Z)-8-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxyhexadec-9-enoic acid
CID 138250409
(Z)-8-pentacosanoyloxynonadec-9-enoic acid
CID 138269638
(Z)-8-dodecanoyloxyheptadec-9-enoic acid
CID 138124028
(Z)-8-pentacosanoyloxytridec-9-enoic acid
CID 138191282
(Z)-8-octanoyloxyhexadec-9-enoic acid
CID 138206597
(Z)-8-hexacosanoyloxytridec-9-enoic acid
CID 138282371
(Z)-8-decanoyloxyoctadec-9-enoic acid
CID 138303671

Frequently Asked Questions

What is the IUPAC name of (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid?
The IUPAC name of (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid (CID 138289238) is (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid?
The canonical SMILES for (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid is CCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCC.
What is the InChIKey of (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid?
The InChIKey is WLSXWTFOJBKGAC-QHZBRVJYSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-8-9-10-11-12-13-14-15-21-25-28(31)32-26(22-18-6-4-2)23-19-16-17-20-24-27(29)30/h9-10,18,22,26H,3-8,11-17,19-21,23-25H2,1-2H3,(H,29,30)/b10-9-,22-18-.
What are the key properties of (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid?
(Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid has a molecular weight of 450.70 g/mol, XLogP of 8.55, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(Z)-pentadec-9-enoyl]oxytridec-9-enoic acid is sourced from PubChem (CID 138289238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).