2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

C29H46O2 — CID 58096862

IUPAC2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C29H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)31-29(26(2)3)27(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,29H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyPDXHEFAOZBAVFL-XTJKPUCJSA-N
MW426.69 g/mol
LogP8.69
Rot. Bonds17

About 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate

2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (PubChem CID 58096862) has the molecular formula C29H46O2 and a molecular weight of 426.69 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
PubChem CID58096862
Molecular FormulaC29H46O2
Molecular Weight426.69 g/mol
Exact Mass426.35
IUPAC Name2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(C)C)C(C)C
InChIInChI=1S/C29H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)31-29(26(2)3)27(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,29H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-
InChIKeyPDXHEFAOZBAVFL-XTJKPUCJSA-N
XLogP8.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.69
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-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

Docosahexaenoic acid ethyl ester
CID 9831416
(Z)-5-Decenyl 3-methylbutanoate
CID 15693827
Isopropyl (e)-7-methyl-4-octenoate
CID 164576917
Ethyl (e)-7-methyl-4-nonenoate
CID 164576919
Isopropyl (e)-7-methyl-4-nonenoate
CID 164576926
Siglure
CID 164964
4,7,10,13,16,19-Docosahexaenoic acid ethyl ester
CID 6381521
1,3-difluoropropan-2-yl (2R,5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoate
CID 44410596
1,3-difluoropropan-2-yl (2S,5Z,8Z,11Z,14Z)-2-methylicosa-5,8,11,14-tetraenoate
CID 44410658
Tetradeca-5,7,9,11-tetraenyl 3-methylbutanoate
CID 85623804
Ethyl 4,7,10,13,16,19-docosahexaenoate
CID 121839
Isopropyl cyclohexane-3-ene carboxylate
CID 15930975

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The IUPAC name of 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate (CID 58096862) is 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The canonical SMILES for 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(C(C)C)C(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
The InChIKey is PDXHEFAOZBAVFL-XTJKPUCJSA-N. The full InChI is InChI=1S/C29H46O2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(30)31-29(26(2)3)27(4)5/h7-8,10-11,13-14,16-17,19-20,22-23,26-27,29H,6,9,12,15,18,21,24-25H2,1-5H3/b8-7-,11-10-,14-13-,17-16-,20-19-,23-22-.
What are the key properties of 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate?
2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate has a molecular weight of 426.69 g/mol, XLogP of 8.69, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate is sourced from PubChem (CID 58096862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).