(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate

C29H42O2 — CID 54466763

IUPAC(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCCC=CCCC(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C29H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h9-10,12-13,15-16,19-20,23-24H,5-8,11,14,17-18,21-22H2,1-4H3
InChIKeyXFKVOPLEIQFDRI-UHFFFAOYSA-N
MW422.65 g/mol
LogP8.66
Rot. Bonds15

About (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate

(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate (PubChem CID 54466763) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate.

Molecular Properties

Compound Name(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate
PubChem CID54466763
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate
SMILESCCCCCC=CCC=CCC=CCCC=CCCC(=O)Oc1c(C)cc(C)cc1C
InChIInChI=1S/C29H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h9-10,12-13,15-16,19-20,23-24H,5-8,11,14,17-18,21-22H2,1-4H3
InChIKeyXFKVOPLEIQFDRI-UHFFFAOYSA-N
XLogP8.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.66
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

methyl (4Z,7Z,10Z,13Z,16Z,19Z,22Z,25Z,28Z)-tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
CID 10255583
(2,4,6-trichlorophenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 14747462
(2,4,6-trimethylphenyl) (2E,4Z,6E,8Z,10Z)-icosa-2,4,6,8,10-pentaenoate
CID 88761657
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl icosa-8,11,14-trienoate
CID 519411
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate?
The IUPAC name of (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate (CID 54466763) is (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate.
What is the SMILES notation for (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate?
The canonical SMILES for (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate is CCCCCC=CCC=CCC=CCCC=CCCC(=O)Oc1c(C)cc(C)cc1C.
What is the InChIKey of (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate?
The InChIKey is XFKVOPLEIQFDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(30)31-29-26(3)23-25(2)24-27(29)4/h9-10,12-13,15-16,19-20,23-24H,5-8,11,14,17-18,21-22H2,1-4H3.
What are the key properties of (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate?
(2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate has a molecular weight of 422.65 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylphenyl) icosa-4,8,11,14-tetraenoate is sourced from PubChem (CID 54466763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).