ethyl (11Z)-icosa-11,14-dienoate

C22H40O2 — CID 77134635

IUPACethyl (11Z)-icosa-11,14-dienoate
SMILESCCCCCC=CC/C=C\CCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8?,12-11-
InChIKeyPYVCCFLKWCNDQZ-ZMLDDQSSSA-N
MW336.56 g/mol
LogP7.14
Rot. Bonds17

About ethyl (11Z)-icosa-11,14-dienoate

ethyl (11Z)-icosa-11,14-dienoate (PubChem CID 77134635) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is ethyl (11Z)-icosa-11,14-dienoate.

Molecular Properties

Compound Nameethyl (11Z)-icosa-11,14-dienoate
PubChem CID77134635
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Nameethyl (11Z)-icosa-11,14-dienoate
SMILESCCCCCC=CC/C=C\CCCCCCCCCC(=O)OCC
InChIInChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8?,12-11-
InChIKeyPYVCCFLKWCNDQZ-ZMLDDQSSSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.14
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 (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
propyl icosa-8,11,14-trienoate
CID 54202296
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
tricosyl octadeca-9,12-dienoate
CID 162927514
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
tetradecyl octadeca-9,12-dienoate
CID 54019508
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649

Frequently Asked Questions

What is the IUPAC name of ethyl (11Z)-icosa-11,14-dienoate?
The IUPAC name of ethyl (11Z)-icosa-11,14-dienoate (CID 77134635) is ethyl (11Z)-icosa-11,14-dienoate.
What is the SMILES notation for ethyl (11Z)-icosa-11,14-dienoate?
The canonical SMILES for ethyl (11Z)-icosa-11,14-dienoate is CCCCCC=CC/C=C\CCCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (11Z)-icosa-11,14-dienoate?
The InChIKey is PYVCCFLKWCNDQZ-ZMLDDQSSSA-N. The full InChI is InChI=1S/C22H40O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24-4-2/h8-9,11-12H,3-7,10,13-21H2,1-2H3/b9-8?,12-11-.
What are the key properties of ethyl (11Z)-icosa-11,14-dienoate?
ethyl (11Z)-icosa-11,14-dienoate has a molecular weight of 336.56 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (11Z)-icosa-11,14-dienoate is sourced from PubChem (CID 77134635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).