(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid

C25H30O5 — CID 102176053

IUPAC(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
SMILESCOc1cc(OC)c(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C(=O)O)c(OC)c1
InChIInChI=1S/C25H30O5/c1-18(10-7-8-13-20(3)25(26)27)11-9-12-19(2)14-15-22-23(29-5)16-21(28-4)17-24(22)30-6/h7-17H,1-6H3,(H,26,27)/b8-7+,11-9+,15-14+,18-10+,19-12+,20-13+
InChIKeyHEJFQGAOOULNMW-UFXOQEBTSA-N
MW410.51 g/mol
LogP5.76
Rot. Bonds10

About (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid

(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid (PubChem CID 102176053) has the molecular formula C25H30O5 and a molecular weight of 410.51 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
PubChem CID102176053
Molecular FormulaC25H30O5
Molecular Weight410.51 g/mol
Exact Mass410.21
IUPAC Name(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid
SMILESCOc1cc(OC)c(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C(=O)O)c(OC)c1
InChIInChI=1S/C25H30O5/c1-18(10-7-8-13-20(3)25(26)27)11-9-12-19(2)14-15-22-23(29-5)16-21(28-4)17-24(22)30-6/h7-17H,1-6H3,(H,26,27)/b8-7+,11-9+,15-14+,18-10+,19-12+,20-13+
InChIKeyHEJFQGAOOULNMW-UFXOQEBTSA-N
XLogP5.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid 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

(2E,4E)-3-methyl-5-(2,4,6-trimethoxyphenyl)penta-2,4-dienal
CID 51040851
(2E,4E,6Z,8E,10Z,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 19609195
sodium (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid
CID 138319468
(1E,6E)-1,7-bis(2,4,6-trimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 155805094
1-methoxy-4-[18-(4-methoxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylbenzene
CID 163113562
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
CID 59446216
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
CID 11588258
1-(2,4-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 69051242
(E)-1-(2-hydroxy-4,6-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 70696711
4-(2,4,6-trimethoxyphenyl)-1-[(Z)-2-(2,4,6-trimethoxyphenyl)ethenyl]sulfinylbut-3-en-2-one
CID 69485084
tert-butyl (E)-3-(2,4,6-trimethoxyphenyl)prop-2-enoate
CID 42640185

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid (CID 102176053) is (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid is COc1cc(OC)c(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(\C)C(=O)O)c(OC)c1.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid?
The InChIKey is HEJFQGAOOULNMW-UFXOQEBTSA-N. The full InChI is InChI=1S/C25H30O5/c1-18(10-7-8-13-20(3)25(26)27)11-9-12-19(2)14-15-22-23(29-5)16-21(28-4)17-24(22)30-6/h7-17H,1-6H3,(H,26,27)/b8-7+,11-9+,15-14+,18-10+,19-12+,20-13+.
What are the key properties of (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid?
(2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid has a molecular weight of 410.51 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E)-2,7,11-trimethyl-13-(2,4,6-trimethoxyphenyl)trideca-2,4,6,8,10,12-hexaenoic acid is sourced from PubChem (CID 102176053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).