4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate

C24H34O4 — CID 91736860

IUPAC4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C24H34O4/c1-5-6-7-8-17-27-23(25)21-12-14-22(15-13-21)24(26)28-18-16-20(4)11-9-10-19(2)3/h10,12-16H,5-9,11,17-18H2,1-4H3/b20-16+
InChIKeyYISLKVZIIJRVFT-CAPFRKAQSA-N
MW386.53 g/mol
LogP6.27
Rot. Bonds12

About 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate

4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate (PubChem CID 91736860) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
PubChem CID91736860
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
SMILESCCCCCCOC(=O)c1ccc(C(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C24H34O4/c1-5-6-7-8-17-27-23(25)21-12-14-22(15-13-21)24(26)28-18-16-20(4)11-9-10-19(2)3/h10,12-16H,5-9,11,17-18H2,1-4H3/b20-16+
InChIKeyYISLKVZIIJRVFT-CAPFRKAQSA-N
XLogP6.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate with MolForge

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Related Compounds

[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
4-O-[(E)-but-2-enyl] 1-O-pentadecyl benzene-1,4-dicarboxylate
CID 91743836
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] 4-methylsulfonylbenzoate
CID 67642806
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-hexyl 2-O-(3-methylbut-2-enyl) benzene-1,2-dicarboxylate
CID 6423574

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate (CID 91736860) is 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate is CCCCCCOC(=O)c1ccc(C(=O)OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate?
The InChIKey is YISLKVZIIJRVFT-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H34O4/c1-5-6-7-8-17-27-23(25)21-12-14-22(15-13-21)24(26)28-18-16-20(4)11-9-10-19(2)3/h10,12-16H,5-9,11,17-18H2,1-4H3/b20-16+.
What are the key properties of 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate?
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate has a molecular weight of 386.53 g/mol, XLogP of 6.27, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91736860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).