2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C24H40O2 — CID 58356949

IUPAC2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OCC(C)C
InChIInChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)26-22-23(2)3/h8-9,11-12,14-15,17-18,23H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17?
InChIKeyFUQSFQARZYWNKH-QCLNILTCSA-N
MW360.58 g/mol
LogP7.33
Rot. Bonds16

About 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 58356949) has the molecular formula C24H40O2 and a molecular weight of 360.58 g/mol. Its IUPAC name is 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID58356949
Molecular FormulaC24H40O2
Molecular Weight360.58 g/mol
Exact Mass360.30
IUPAC Name2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OCC(C)C
InChIInChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)26-22-23(2)3/h8-9,11-12,14-15,17-18,23H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17?
InChIKeyFUQSFQARZYWNKH-QCLNILTCSA-N
XLogP7.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.58
LogP ≤ 57.33
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

2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[(2R)-2-hydroxy-3-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 131801944
2-methylpropyl (E)-non-5-enoate
CID 58356868
[(2R)-2-hydroxy-3-tetradecanoyloxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 131801703
2,3-bis[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxy]propyl (5Z,8Z,11Z)-icosa-5,8,11-trienoate
CID 132975518
1-hexadecanoyloxypropan-2-yl (5E,8E,11E,14E)-octadeca-5,8,11,14-tetraenoate
CID 88562121
2-[(9Z,12Z)-octadeca-9,12-dienoyl]peroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87104941
(2-hydroxy-3-octadeca-9,12-dienoyloxypropyl) octadecanoate
CID 54244514
(2-hydroxy-3-icosa-8,11,14-trienoyloxypropyl) icosa-8,11,14-trienoate
CID 139669773
[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131801912
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-9,12-dienoate
CID 118797232
[(2S)-1-[(E)-docos-13-enoyl]oxy-3-[(5E,8E,11E,14E)-icosa-5,8,11,14-tetraenoyl]oxypropan-2-yl] docosanoate
CID 134758427

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 58356949) is 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\CC=CCCCC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is FUQSFQARZYWNKH-QCLNILTCSA-N. The full InChI is InChI=1S/C24H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(25)26-22-23(2)3/h8-9,11-12,14-15,17-18,23H,4-7,10,13,16,19-22H2,1-3H3/b9-8-,12-11-,15-14-,18-17?.
What are the key properties of 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 360.58 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 58356949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).