2-methoxyicosa-11,14,17-trienoic acid

C21H36O3 — CID 123931723

IUPAC2-methoxyicosa-11,14,17-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-2)21(22)23/h4-5,7-8,10-11,20H,3,6,9,12-19H2,1-2H3,(H,22,23)
InChIKeyMGGNDVRWPDPTSC-UHFFFAOYSA-N
MW336.52 g/mol
LogP6.07
Rot. Bonds16

About 2-methoxyicosa-11,14,17-trienoic acid

2-methoxyicosa-11,14,17-trienoic acid (PubChem CID 123931723) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is 2-methoxyicosa-11,14,17-trienoic acid.

Molecular Properties

Compound Name2-methoxyicosa-11,14,17-trienoic acid
PubChem CID123931723
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name2-methoxyicosa-11,14,17-trienoic acid
SMILESCCC=CCC=CCC=CCCCCCCCCC(OC)C(=O)O
InChIInChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-2)21(22)23/h4-5,7-8,10-11,20H,3,6,9,12-19H2,1-2H3,(H,22,23)
InChIKeyMGGNDVRWPDPTSC-UHFFFAOYSA-N
XLogP6.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 56.07
H-Bond Donors ≤ 51
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

(Z)-2-methoxyoctadec-9-enoic acid
CID 46235517
ethyl 2-methoxyoctadeca-9,12,15-trienoate
CID 72538133
2-[(6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoyl]oxypentadecanoic acid
CID 134769511
2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxydocosanoic acid
CID 134732124
(9E,12E,15E)-2-ethyloctadeca-9,12,15-trienoic acid
CID 22321183
(2S,9Z,11E,15Z)-2-hydroperoxyoctadeca-9,11,15-trienoic acid
CID 171934196
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
ethyl (11Z,14Z,17Z)-2-ethoxyicosa-11,14,17-trienoate
CID 59187783
(2S)-2-icosa-5,8,11,14,17-pentaenoxybutanoic acid
CID 91030738
(8E,11E,14E,17E)-2-nitroicosa-8,11,14,17-tetraenoic acid
CID 89405287
2-[(5Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 118643971
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoic acid
CID 78210211

Frequently Asked Questions

What is the IUPAC name of 2-methoxyicosa-11,14,17-trienoic acid?
The IUPAC name of 2-methoxyicosa-11,14,17-trienoic acid (CID 123931723) is 2-methoxyicosa-11,14,17-trienoic acid.
What is the SMILES notation for 2-methoxyicosa-11,14,17-trienoic acid?
The canonical SMILES for 2-methoxyicosa-11,14,17-trienoic acid is CCC=CCC=CCC=CCCCCCCCCC(OC)C(=O)O.
What is the InChIKey of 2-methoxyicosa-11,14,17-trienoic acid?
The InChIKey is MGGNDVRWPDPTSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(24-2)21(22)23/h4-5,7-8,10-11,20H,3,6,9,12-19H2,1-2H3,(H,22,23).
What are the key properties of 2-methoxyicosa-11,14,17-trienoic acid?
2-methoxyicosa-11,14,17-trienoic acid has a molecular weight of 336.52 g/mol, XLogP of 6.07, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyicosa-11,14,17-trienoic acid is sourced from PubChem (CID 123931723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).