(Z)-9-octadecanoyloxyhexacos-15-enoic acid

C44H84O4 — CID 138116530

IUPAC(Z)-9-octadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-42(39-35-31-29-32-36-40-43(45)46)48-44(47)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,42H,3-20,22,24-41H2,1-2H3,(H,45,46)/b23-21-
InChIKeyACFMDKWFJQCJNW-LNVKXUELSA-N
MW677.15 g/mol
LogP15.01
Rot. Bonds40

About (Z)-9-octadecanoyloxyhexacos-15-enoic acid

(Z)-9-octadecanoyloxyhexacos-15-enoic acid (PubChem CID 138116530) has the molecular formula C44H84O4 and a molecular weight of 677.15 g/mol. Its IUPAC name is (Z)-9-octadecanoyloxyhexacos-15-enoic acid.

Molecular Properties

Compound Name(Z)-9-octadecanoyloxyhexacos-15-enoic acid
PubChem CID138116530
Molecular FormulaC44H84O4
Molecular Weight677.15 g/mol
Exact Mass676.64
IUPAC Name(Z)-9-octadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C44H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-42(39-35-31-29-32-36-40-43(45)46)48-44(47)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,42H,3-20,22,24-41H2,1-2H3,(H,45,46)/b23-21-
InChIKeyACFMDKWFJQCJNW-LNVKXUELSA-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)-9-heptadecanoyloxyhexacos-15-enoic acid
CID 138158627
6-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134730265
14-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134726345
12-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134743453
9-[(Z)-octadec-9-enoyl]oxydocosanoic acid
CID 134764498
7-[(Z)-heptadec-9-enoyl]oxytridecanoic acid
CID 138142268
9-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134731283
13-[(Z)-heptadec-10-enoyl]oxytetracosanoic acid
CID 134749410
12-[(Z)-heptadec-10-enoyl]oxyoctadecanoic acid
CID 134770292
17-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134759185
10-[(Z)-docos-13-enoyl]oxytetracosanoic acid
CID 134732553
6-[(Z)-hexadec-9-enoyl]oxytetracosanoic acid
CID 134743447

Frequently Asked Questions

What is the IUPAC name of (Z)-9-octadecanoyloxyhexacos-15-enoic acid?
The IUPAC name of (Z)-9-octadecanoyloxyhexacos-15-enoic acid (CID 138116530) is (Z)-9-octadecanoyloxyhexacos-15-enoic acid.
What is the SMILES notation for (Z)-9-octadecanoyloxyhexacos-15-enoic acid?
The canonical SMILES for (Z)-9-octadecanoyloxyhexacos-15-enoic acid is CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-9-octadecanoyloxyhexacos-15-enoic acid?
The InChIKey is ACFMDKWFJQCJNW-LNVKXUELSA-N. The full InChI is InChI=1S/C44H84O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-38-42(39-35-31-29-32-36-40-43(45)46)48-44(47)41-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h21,23,42H,3-20,22,24-41H2,1-2H3,(H,45,46)/b23-21-.
What are the key properties of (Z)-9-octadecanoyloxyhexacos-15-enoic acid?
(Z)-9-octadecanoyloxyhexacos-15-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)-9-octadecanoyloxyhexacos-15-enoic acid is sourced from PubChem (CID 138116530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).