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

C43H82O4 — CID 138158627

IUPAC(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-41(38-34-30-28-31-35-39-42(44)45)47-43(46)40-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,41H,3-19,21,23-40H2,1-2H3,(H,44,45)/b22-20-
InChIKeyGCTXUDSDFVEKKV-XDOYNYLZSA-N
MW663.13 g/mol
LogP14.62
Rot. Bonds39

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

(Z)-9-heptadecanoyloxyhexacos-15-enoic acid (PubChem CID 138158627) has the molecular formula C43H82O4 and a molecular weight of 663.13 g/mol. Its IUPAC name is (Z)-9-heptadecanoyloxyhexacos-15-enoic acid.

Molecular Properties

Compound Name(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
PubChem CID138158627
Molecular FormulaC43H82O4
Molecular Weight663.13 g/mol
Exact Mass662.62
IUPAC Name(Z)-9-heptadecanoyloxyhexacos-15-enoic acid
SMILESCCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCC
InChIInChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-41(38-34-30-28-31-35-39-42(44)45)47-43(46)40-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,41H,3-19,21,23-40H2,1-2H3,(H,44,45)/b22-20-
InChIKeyGCTXUDSDFVEKKV-XDOYNYLZSA-N
XLogP14.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 514.62
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

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
(Z)-9-octadecanoyloxyhexacos-15-enoic acid
CID 138116530

Frequently Asked Questions

What is the IUPAC name of (Z)-9-heptadecanoyloxyhexacos-15-enoic acid?
The IUPAC name of (Z)-9-heptadecanoyloxyhexacos-15-enoic acid (CID 138158627) is (Z)-9-heptadecanoyloxyhexacos-15-enoic acid.
What is the SMILES notation for (Z)-9-heptadecanoyloxyhexacos-15-enoic acid?
The canonical SMILES for (Z)-9-heptadecanoyloxyhexacos-15-enoic acid is CCCCCCCCCC/C=C\CCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-9-heptadecanoyloxyhexacos-15-enoic acid?
The InChIKey is GCTXUDSDFVEKKV-XDOYNYLZSA-N. The full InChI is InChI=1S/C43H82O4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-37-41(38-34-30-28-31-35-39-42(44)45)47-43(46)40-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h20,22,41H,3-19,21,23-40H2,1-2H3,(H,44,45)/b22-20-.
What are the key properties of (Z)-9-heptadecanoyloxyhexacos-15-enoic acid?
(Z)-9-heptadecanoyloxyhexacos-15-enoic acid has a molecular weight of 663.13 g/mol, XLogP of 14.62, 39 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-9-heptadecanoyloxyhexacos-15-enoic acid is sourced from PubChem (CID 138158627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).