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

C30H54O4 — CID 138170887

IUPAC(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C30H54O4/c1-3-5-7-9-11-12-13-15-17-23-27-30(33)34-28(24-20-16-14-10-8-6-4-2)25-21-18-19-22-26-29(31)32/h7,9,20,24,28H,3-6,8,10-19,21-23,25-27H2,1-2H3,(H,31,32)/b9-7-,24-20-
InChIKeyHPCIWJFNYDJRPW-TZMJECTQSA-N
MW478.76 g/mol
LogP9.33
Rot. Bonds25

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

(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid (PubChem CID 138170887) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
PubChem CID138170887
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid
SMILESCCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCC)CCCCCCC(=O)O
InChIInChI=1S/C30H54O4/c1-3-5-7-9-11-12-13-15-17-23-27-30(33)34-28(24-20-16-14-10-8-6-4-2)25-21-18-19-22-26-29(31)32/h7,9,20,24,28H,3-6,8,10-19,21-23,25-27H2,1-2H3,(H,31,32)/b9-7-,24-20-
InChIKeyHPCIWJFNYDJRPW-TZMJECTQSA-N
XLogP9.33
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 59.33
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)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(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)-tridec-9-enoyl]oxyheptadec-9-enoic acid?
The IUPAC name of (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid (CID 138170887) is (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid?
The canonical SMILES for (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid is CCC/C=C\CCCCCCCC(=O)OC(/C=C\CCCCCCC)CCCCCCC(=O)O.
What is the InChIKey of (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid?
The InChIKey is HPCIWJFNYDJRPW-TZMJECTQSA-N. The full InChI is InChI=1S/C30H54O4/c1-3-5-7-9-11-12-13-15-17-23-27-30(33)34-28(24-20-16-14-10-8-6-4-2)25-21-18-19-22-26-29(31)32/h7,9,20,24,28H,3-6,8,10-19,21-23,25-27H2,1-2H3,(H,31,32)/b9-7-,24-20-.
What are the key properties of (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid?
(Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid has a molecular weight of 478.76 g/mol, XLogP of 9.33, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(Z)-tridec-9-enoyl]oxyheptadec-9-enoic acid is sourced from PubChem (CID 138170887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).