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

C29H54O4 — CID 138124028

IUPAC(Z)-8-dodecanoyloxyheptadec-9-enoic acid
SMILESCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-12-14-16-22-26-29(32)33-27(23-19-15-13-10-8-6-4-2)24-20-17-18-21-25-28(30)31/h19,23,27H,3-18,20-22,24-26H2,1-2H3,(H,30,31)/b23-19-
InChIKeyAZPSBFOQECGMPV-NMWGTECJSA-N
MW466.75 g/mol
LogP9.16
Rot. Bonds25

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

(Z)-8-dodecanoyloxyheptadec-9-enoic acid (PubChem CID 138124028) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is (Z)-8-dodecanoyloxyheptadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-dodecanoyloxyheptadec-9-enoic acid
PubChem CID138124028
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name(Z)-8-dodecanoyloxyheptadec-9-enoic acid
SMILESCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C29H54O4/c1-3-5-7-9-11-12-14-16-22-26-29(32)33-27(23-19-15-13-10-8-6-4-2)24-20-17-18-21-25-28(30)31/h19,23,27H,3-18,20-22,24-26H2,1-2H3,(H,30,31)/b23-19-
InChIKeyAZPSBFOQECGMPV-NMWGTECJSA-N
XLogP9.16
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.16
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-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-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-dodecanoyloxyheptadec-9-enoic acid?
The IUPAC name of (Z)-8-dodecanoyloxyheptadec-9-enoic acid (CID 138124028) is (Z)-8-dodecanoyloxyheptadec-9-enoic acid.
What is the SMILES notation for (Z)-8-dodecanoyloxyheptadec-9-enoic acid?
The canonical SMILES for (Z)-8-dodecanoyloxyheptadec-9-enoic acid is CCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (Z)-8-dodecanoyloxyheptadec-9-enoic acid?
The InChIKey is AZPSBFOQECGMPV-NMWGTECJSA-N. The full InChI is InChI=1S/C29H54O4/c1-3-5-7-9-11-12-14-16-22-26-29(32)33-27(23-19-15-13-10-8-6-4-2)24-20-17-18-21-25-28(30)31/h19,23,27H,3-18,20-22,24-26H2,1-2H3,(H,30,31)/b23-19-.
What are the key properties of (Z)-8-dodecanoyloxyheptadec-9-enoic acid?
(Z)-8-dodecanoyloxyheptadec-9-enoic acid has a molecular weight of 466.75 g/mol, XLogP of 9.16, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-dodecanoyloxyheptadec-9-enoic acid is sourced from PubChem (CID 138124028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).