[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate

C25H40O2 — CID 25157608

IUPAC[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
SMILESCC/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-23H2,1-4H3/b7-6+,10-9-,13-12+,16-15+,19-18+
InChIKeyZCVIQFXXKYHLLE-WLDAFKAGSA-N
MW372.59 g/mol
LogP7.50
Rot. Bonds14

About [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate

[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate (PubChem CID 25157608) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
PubChem CID25157608
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate
SMILESCC/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CCCCOC(=O)C(C)(C)C
InChIInChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-23H2,1-4H3/b7-6+,10-9-,13-12+,16-15+,19-18+
InChIKeyZCVIQFXXKYHLLE-WLDAFKAGSA-N
XLogP7.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 57.50
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'}

Analyze [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

hex-3-enyl 2,2-dimethylpropanoate
CID 3019988
bis(docosa-7,10,13,16,19-pentaenyl) carbonate
CID 173337934
[(8Z,11Z)-tetradeca-8,11-dienyl] acetate
CID 86752265
17-bromoheptadec-5-enyl 2,2-dimethylpropanoate
CID 71425988
[(9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienyl] 2,2-dimethylpropanoate
CID 59492262
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
octadeca-9,12,15-trienyl 2-sulfanylacetate
CID 54295287
tert-butyl 2-icosa-5,8,11,14,17-pentaenoxy-2-methylpropanoate
CID 91069053
[(Z)-tridec-10-enyl] acetate
CID 13086957
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337

Frequently Asked Questions

What is the IUPAC name of [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate (CID 25157608) is [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate is CC/C=C/C/C=C\C/C=C/C/C=C/C/C=C/CCCCOC(=O)C(C)(C)C.
What is the InChIKey of [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate?
The InChIKey is ZCVIQFXXKYHLLE-WLDAFKAGSA-N. The full InChI is InChI=1S/C25H40O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27-24(26)25(2,3)4/h6-7,9-10,12-13,15-16,18-19H,5,8,11,14,17,20-23H2,1-4H3/b7-6+,10-9-,13-12+,16-15+,19-18+.
What are the key properties of [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate?
[(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate has a molecular weight of 372.59 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5E,8E,11E,14Z,17E)-icosa-5,8,11,14,17-pentaenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 25157608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).