2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate

C26H40O2 — CID 139917793

IUPAC2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC(C)C
InChIInChI=1S/C26H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h12-23,25H,4-11,24H2,1-3H3
InChIKeyCQARMNKERQKYPZ-UHFFFAOYSA-N
MW384.60 g/mol
LogP7.66
Rot. Bonds16

About 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate

2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate (PubChem CID 139917793) has the molecular formula C26H40O2 and a molecular weight of 384.60 g/mol. Its IUPAC name is 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate.

Molecular Properties

Compound Name2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
PubChem CID139917793
Molecular FormulaC26H40O2
Molecular Weight384.60 g/mol
Exact Mass384.30
IUPAC Name2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate
SMILESCCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC(C)C
InChIInChI=1S/C26H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h12-23,25H,4-11,24H2,1-3H3
InChIKeyCQARMNKERQKYPZ-UHFFFAOYSA-N
XLogP7.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis[[(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoyl]oxy]propyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 19877466
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
ethyl (2E,4E,6E,8E,10E)-tetracosa-2,4,6,8,10-pentaenoate
CID 166789450
ethyl (2E,4E,6E,8E,10E)-henicosa-2,4,6,8,10-pentaenoate
CID 74223057
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
propyl dodeca-2,4-dienoate
CID 91204454
propyl octadeca-2,4-dienoate
CID 87964592
ethyl deca-2,4-dienoate;ethyl (2E,4Z)-deca-2,4-dienoate
CID 87304480
1,2-dihydroxypropyl (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoate
CID 171803230
(2-hydroxy-3-phosphonooxypropyl) (2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenoate
CID 139996737
(3-hexadecanoyloxy-2-hydroxypropyl) octadeca-2,4-dienoate
CID 71327547

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate?
The IUPAC name of 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate (CID 139917793) is 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate.
What is the SMILES notation for 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate?
The canonical SMILES for 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate is CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate?
The InChIKey is CQARMNKERQKYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26(27)28-24-25(2)3/h12-23,25H,4-11,24H2,1-3H3.
What are the key properties of 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate?
2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate has a molecular weight of 384.60 g/mol, XLogP of 7.66, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl docosa-2,4,6,8,10,12-hexaenoate is sourced from PubChem (CID 139917793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).