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

C25H44O4 — CID 91694969

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O4/c1-5-6-13-20-28-24(26)17-11-9-7-8-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h15,19H,5-14,16-18,20-21H2,1-4H3/b23-19+
InChIKeyUVEHGSUFXDGKEJ-FCDQGJHFSA-N
MW408.62 g/mol
LogP7.08
Rot. Bonds18

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate (PubChem CID 91694969) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate
PubChem CID91694969
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate
SMILESCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H44O4/c1-5-6-13-20-28-24(26)17-11-9-7-8-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h15,19H,5-14,16-18,20-21H2,1-4H3/b23-19+
InChIKeyUVEHGSUFXDGKEJ-FCDQGJHFSA-N
XLogP7.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.08
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

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Lauryl Oleate
CID 6437535
Linalyl octanoate
CID 61435
9-Octadecenoic acid (9Z)-, 2-methylpropyl ester
CID 6436361

Frequently Asked Questions

What is the IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate (CID 91694969) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate is CCCCCOC(=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-pentyl decanedioate?
The InChIKey is UVEHGSUFXDGKEJ-FCDQGJHFSA-N. The full InChI is InChI=1S/C25H44O4/c1-5-6-13-20-28-24(26)17-11-9-7-8-10-12-18-25(27)29-21-19-23(4)16-14-15-22(2)3/h15,19H,5-14,16-18,20-21H2,1-4H3/b23-19+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-pentyl decanedioate has a molecular weight of 408.62 g/mol, XLogP of 7.08, 18 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-pentyl decanedioate is sourced from PubChem (CID 91694969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).