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

C29H52O4 — CID 138303168

IUPAC(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
SMILESCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C29H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-29(32)33-27(23-19-6-4-2)24-20-17-18-21-25-28(30)31/h10-11,19,23,27H,3-9,12-18,20-22,24-26H2,1-2H3,(H,30,31)/b11-10-,23-19-
InChIKeyYCTKEMCRMYUJCR-PUVWXQSOSA-N
MW464.73 g/mol
LogP8.94
Rot. Bonds24

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

(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid (PubChem CID 138303168) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
PubChem CID138303168
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid
SMILESCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC
InChIInChI=1S/C29H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-29(32)33-27(23-19-6-4-2)24-20-17-18-21-25-28(30)31/h10-11,19,23,27H,3-9,12-18,20-22,24-26H2,1-2H3,(H,30,31)/b11-10-,23-19-
InChIKeyYCTKEMCRMYUJCR-PUVWXQSOSA-N
XLogP8.94
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.94
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)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238
(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)-hexadec-9-enoyl]oxytridec-9-enoic acid?
The IUPAC name of (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid (CID 138303168) is (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid.
What is the SMILES notation for (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid?
The canonical SMILES for (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid is CCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC.
What is the InChIKey of (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid?
The InChIKey is YCTKEMCRMYUJCR-PUVWXQSOSA-N. The full InChI is InChI=1S/C29H52O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-22-26-29(32)33-27(23-19-6-4-2)24-20-17-18-21-25-28(30)31/h10-11,19,23,27H,3-9,12-18,20-22,24-26H2,1-2H3,(H,30,31)/b11-10-,23-19-.
What are the key properties of (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid?
(Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid has a molecular weight of 464.73 g/mol, XLogP of 8.94, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-[(Z)-hexadec-9-enoyl]oxytridec-9-enoic acid is sourced from PubChem (CID 138303168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).