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

C34H64O4 — CID 138144670

IUPAC(Z)-8-octadecanoyloxyhexadec-9-enoic acid
SMILESCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-22-23-26-30-33(35)36/h24,28,32H,3-23,25-27,29-31H2,1-2H3,(H,35,36)/b28-24-
InChIKeyDLHPBJQGASDPGT-COOPMVRXSA-N
MW536.88 g/mol
LogP11.11
Rot. Bonds30

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

(Z)-8-octadecanoyloxyhexadec-9-enoic acid (PubChem CID 138144670) has the molecular formula C34H64O4 and a molecular weight of 536.88 g/mol. Its IUPAC name is (Z)-8-octadecanoyloxyhexadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-octadecanoyloxyhexadec-9-enoic acid
PubChem CID138144670
Molecular FormulaC34H64O4
Molecular Weight536.88 g/mol
Exact Mass536.48
IUPAC Name(Z)-8-octadecanoyloxyhexadec-9-enoic acid
SMILESCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-22-23-26-30-33(35)36/h24,28,32H,3-23,25-27,29-31H2,1-2H3,(H,35,36)/b28-24-
InChIKeyDLHPBJQGASDPGT-COOPMVRXSA-N
XLogP11.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.88
LogP ≤ 511.11
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-heptanoyloxynonadec-9-enoic acid
CID 138314262
(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)-pentadec-9-enoyl]oxytridec-9-enoic acid
CID 138289238

Frequently Asked Questions

What is the IUPAC name of (Z)-8-octadecanoyloxyhexadec-9-enoic acid?
The IUPAC name of (Z)-8-octadecanoyloxyhexadec-9-enoic acid (CID 138144670) is (Z)-8-octadecanoyloxyhexadec-9-enoic acid.
What is the SMILES notation for (Z)-8-octadecanoyloxyhexadec-9-enoic acid?
The canonical SMILES for (Z)-8-octadecanoyloxyhexadec-9-enoic acid is CCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-8-octadecanoyloxyhexadec-9-enoic acid?
The InChIKey is DLHPBJQGASDPGT-COOPMVRXSA-N. The full InChI is InChI=1S/C34H64O4/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-27-31-34(37)38-32(28-24-20-10-8-6-4-2)29-25-22-23-26-30-33(35)36/h24,28,32H,3-23,25-27,29-31H2,1-2H3,(H,35,36)/b28-24-.
What are the key properties of (Z)-8-octadecanoyloxyhexadec-9-enoic acid?
(Z)-8-octadecanoyloxyhexadec-9-enoic acid has a molecular weight of 536.88 g/mol, XLogP of 11.11, 30 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-octadecanoyloxyhexadec-9-enoic acid is sourced from PubChem (CID 138144670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).