ethyl (Z)-icos-9-enoate

C22H42O2 — CID 72941815

IUPACethyl (Z)-icos-9-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-
InChIKeyHWNWITBWKRPGEA-YPKPFQOOSA-N
MW338.58 g/mol
LogP7.37
Rot. Bonds18

About ethyl (Z)-icos-9-enoate

ethyl (Z)-icos-9-enoate (PubChem CID 72941815) has the molecular formula C22H42O2 and a molecular weight of 338.58 g/mol. Its IUPAC name is ethyl (Z)-icos-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-icos-9-enoate
PubChem CID72941815
Molecular FormulaC22H42O2
Molecular Weight338.58 g/mol
Exact Mass338.32
IUPAC Nameethyl (Z)-icos-9-enoate
SMILESCCCCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-
InChIKeyHWNWITBWKRPGEA-YPKPFQOOSA-N
XLogP7.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.58
LogP ≤ 57.37
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

ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
ethyl undecanoate
CID 12327

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-icos-9-enoate?
The IUPAC name of ethyl (Z)-icos-9-enoate (CID 72941815) is ethyl (Z)-icos-9-enoate.
What is the SMILES notation for ethyl (Z)-icos-9-enoate?
The canonical SMILES for ethyl (Z)-icos-9-enoate is CCCCCCCCCC/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z)-icos-9-enoate?
The InChIKey is HWNWITBWKRPGEA-YPKPFQOOSA-N. The full InChI is InChI=1S/C22H42O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h13-14H,3-12,15-21H2,1-2H3/b14-13-.
What are the key properties of ethyl (Z)-icos-9-enoate?
ethyl (Z)-icos-9-enoate has a molecular weight of 338.58 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-icos-9-enoate is sourced from PubChem (CID 72941815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).