10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate

C28H50O4 — CID 91695258

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50O4/c1-5-6-7-8-13-16-23-31-27(29)20-14-11-9-10-12-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,22H,5-17,19-21,23-24H2,1-4H3/b26-22+
InChIKeyJSJWROOUELPWER-XTCLZLMSSA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds21

About 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate (PubChem CID 91695258) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
PubChem CID91695258
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
SMILESCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C28H50O4/c1-5-6-7-8-13-16-23-31-27(29)20-14-11-9-10-12-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,22H,5-17,19-21,23-24H2,1-4H3/b26-22+
InChIKeyJSJWROOUELPWER-XTCLZLMSSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.25
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'}

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Related Compounds

3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
CID 6114709
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
1-O-butyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate;1-O-propyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 161328347
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
4-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl benzene-1,4-dicarboxylate
CID 91736860

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate (CID 91695258) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate is CCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate?
The InChIKey is JSJWROOUELPWER-XTCLZLMSSA-N. The full InChI is InChI=1S/C28H50O4/c1-5-6-7-8-13-16-23-31-27(29)20-14-11-9-10-12-15-21-28(30)32-24-22-26(4)19-17-18-25(2)3/h18,22H,5-17,19-21,23-24H2,1-4H3/b26-22+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate has a molecular weight of 450.70 g/mol, XLogP of 8.25, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate is sourced from PubChem (CID 91695258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).