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

C39H74O4 — CID 138153651

IUPAC(Z)-8-pentacosanoyloxytetradec-9-enoic acid
SMILESCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-36-39(42)43-37(33-29-8-6-4-2)34-30-27-28-31-35-38(40)41/h29,33,37H,3-28,30-32,34-36H2,1-2H3,(H,40,41)/b33-29-
InChIKeyFNAWVJQEYQSUGI-IYOYZZHUSA-N
MW607.02 g/mol
LogP13.06
Rot. Bonds35

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

(Z)-8-pentacosanoyloxytetradec-9-enoic acid (PubChem CID 138153651) has the molecular formula C39H74O4 and a molecular weight of 607.02 g/mol. Its IUPAC name is (Z)-8-pentacosanoyloxytetradec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-pentacosanoyloxytetradec-9-enoic acid
PubChem CID138153651
Molecular FormulaC39H74O4
Molecular Weight607.02 g/mol
Exact Mass606.56
IUPAC Name(Z)-8-pentacosanoyloxytetradec-9-enoic acid
SMILESCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C39H74O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-36-39(42)43-37(33-29-8-6-4-2)34-30-27-28-31-35-38(40)41/h29,33,37H,3-28,30-32,34-36H2,1-2H3,(H,40,41)/b33-29-
InChIKeyFNAWVJQEYQSUGI-IYOYZZHUSA-N
XLogP13.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.02
LogP ≤ 513.06
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-tetracosanoyloxytetradec-9-enoic acid
CID 138171715
(Z)-8-octanoyloxytetradec-9-enoic acid
CID 138301418
(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-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-hexacosanoyloxytridec-9-enoic acid
CID 138282371

Frequently Asked Questions

What is the IUPAC name of (Z)-8-pentacosanoyloxytetradec-9-enoic acid?
The IUPAC name of (Z)-8-pentacosanoyloxytetradec-9-enoic acid (CID 138153651) is (Z)-8-pentacosanoyloxytetradec-9-enoic acid.
What is the SMILES notation for (Z)-8-pentacosanoyloxytetradec-9-enoic acid?
The canonical SMILES for (Z)-8-pentacosanoyloxytetradec-9-enoic acid is CCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-8-pentacosanoyloxytetradec-9-enoic acid?
The InChIKey is FNAWVJQEYQSUGI-IYOYZZHUSA-N. The full InChI is InChI=1S/C39H74O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-36-39(42)43-37(33-29-8-6-4-2)34-30-27-28-31-35-38(40)41/h29,33,37H,3-28,30-32,34-36H2,1-2H3,(H,40,41)/b33-29-.
What are the key properties of (Z)-8-pentacosanoyloxytetradec-9-enoic acid?
(Z)-8-pentacosanoyloxytetradec-9-enoic acid has a molecular weight of 607.02 g/mol, XLogP of 13.06, 35 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-pentacosanoyloxytetradec-9-enoic acid is sourced from PubChem (CID 138153651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).