icosan-9-yl (Z)-docos-13-enoate

C42H82O2 — CID 25125275

IUPACicosan-9-yl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-
InChIKeyVJVOFLWZDWLHNR-MRCUWXFGSA-N
MW619.12 g/mol
LogP15.17
Rot. Bonds37

About icosan-9-yl (Z)-docos-13-enoate

icosan-9-yl (Z)-docos-13-enoate (PubChem CID 25125275) has the molecular formula C42H82O2 and a molecular weight of 619.12 g/mol. Its IUPAC name is icosan-9-yl (Z)-docos-13-enoate.

Molecular Properties

Compound Nameicosan-9-yl (Z)-docos-13-enoate
PubChem CID25125275
Molecular FormulaC42H82O2
Molecular Weight619.12 g/mol
Exact Mass618.63
IUPAC Nameicosan-9-yl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-
InChIKeyVJVOFLWZDWLHNR-MRCUWXFGSA-N
XLogP15.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 515.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492
(Z)-9-heptanoyloxyhexacos-15-enoic acid
CID 138304803
6-[(Z)-tetracos-15-enoyl]oxyheptadecanoic acid
CID 134754662
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 icosan-9-yl (Z)-docos-13-enoate?
The IUPAC name of icosan-9-yl (Z)-docos-13-enoate (CID 25125275) is icosan-9-yl (Z)-docos-13-enoate.
What is the SMILES notation for icosan-9-yl (Z)-docos-13-enoate?
The canonical SMILES for icosan-9-yl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of icosan-9-yl (Z)-docos-13-enoate?
The InChIKey is VJVOFLWZDWLHNR-MRCUWXFGSA-N. The full InChI is InChI=1S/C42H82O2/c1-4-7-10-13-16-18-19-20-21-22-23-24-25-26-27-29-31-34-37-40-42(43)44-41(38-35-32-15-12-9-6-3)39-36-33-30-28-17-14-11-8-5-2/h20-21,41H,4-19,22-40H2,1-3H3/b21-20-.
What are the key properties of icosan-9-yl (Z)-docos-13-enoate?
icosan-9-yl (Z)-docos-13-enoate has a molecular weight of 619.12 g/mol, XLogP of 15.17, 37 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for icosan-9-yl (Z)-docos-13-enoate is sourced from PubChem (CID 25125275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).