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

C44H84O4 — CID 138269638

IUPAC(Z)-8-pentacosanoyloxynonadec-9-enoic acid
SMILESCCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-37-41-44(47)48-42(39-35-32-33-36-40-43(45)46)38-34-30-28-26-12-10-8-6-4-2/h34,38,42H,3-33,35-37,39-41H2,1-2H3,(H,45,46)/b38-34-
InChIKeyUCUKWDDGOJQKFH-RXJYLVDRSA-N
MW677.15 g/mol
LogP15.01
Rot. Bonds40

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

(Z)-8-pentacosanoyloxynonadec-9-enoic acid (PubChem CID 138269638) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is (Z)-8-pentacosanoyloxynonadec-9-enoic acid.

Molecular Properties

Compound Name(Z)-8-pentacosanoyloxynonadec-9-enoic acid
PubChem CID138269638
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name(Z)-8-pentacosanoyloxynonadec-9-enoic acid
SMILESCCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-37-41-44(47)48-42(39-35-32-33-36-40-43(45)46)38-34-30-28-26-12-10-8-6-4-2/h34,38,42H,3-33,35-37,39-41H2,1-2H3,(H,45,46)/b38-34-
InChIKeyUCUKWDDGOJQKFH-RXJYLVDRSA-N
XLogP15.01
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds40
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 515.01
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-octadecanoyloxyhexadec-9-enoic acid
CID 138144670
(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-tetracosanoyloxytetradec-9-enoic acid
CID 138171715
(Z)-8-pentacosanoyloxytetradec-9-enoic acid
CID 138153651
(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-pentacosanoyloxynonadec-9-enoic acid?
The IUPAC name of (Z)-8-pentacosanoyloxynonadec-9-enoic acid (CID 138269638) is (Z)-8-pentacosanoyloxynonadec-9-enoic acid.
What is the SMILES notation for (Z)-8-pentacosanoyloxynonadec-9-enoic acid?
The canonical SMILES for (Z)-8-pentacosanoyloxynonadec-9-enoic acid is CCCCCCCCC/C=C\C(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-8-pentacosanoyloxynonadec-9-enoic acid?
The InChIKey is UCUKWDDGOJQKFH-RXJYLVDRSA-N. The full InChI is InChI=1S/C44H84O4/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-37-41-44(47)48-42(39-35-32-33-36-40-43(45)46)38-34-30-28-26-12-10-8-6-4-2/h34,38,42H,3-33,35-37,39-41H2,1-2H3,(H,45,46)/b38-34-.
What are the key properties of (Z)-8-pentacosanoyloxynonadec-9-enoic acid?
(Z)-8-pentacosanoyloxynonadec-9-enoic acid has a molecular weight of 677.15 g/mol, XLogP of 15.01, 40 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-pentacosanoyloxynonadec-9-enoic acid is sourced from PubChem (CID 138269638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).