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

C26H46O4 — CID 91694970

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46O4/c1-5-6-7-14-21-29-25(27)18-12-10-8-9-11-13-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,20H,5-15,17-19,21-22H2,1-4H3/b24-20+
InChIKeyYEDOSFOXPPZYGC-HIXSDJFHSA-N
MW422.65 g/mol
LogP7.47
Rot. Bonds19

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate (PubChem CID 91694970) has the molecular formula C26H46O4 and a molecular weight of 422.65 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate
PubChem CID91694970
Molecular FormulaC26H46O4
Molecular Weight422.65 g/mol
Exact Mass422.34
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate
SMILESCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H46O4/c1-5-6-7-14-21-29-25(27)18-12-10-8-9-11-13-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,20H,5-15,17-19,21-22H2,1-4H3/b24-20+
InChIKeyYEDOSFOXPPZYGC-HIXSDJFHSA-N
XLogP7.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 57.47
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-hexyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate (CID 91694970) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate is CCCCCCOC(=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-hexyl decanedioate?
The InChIKey is YEDOSFOXPPZYGC-HIXSDJFHSA-N. The full InChI is InChI=1S/C26H46O4/c1-5-6-7-14-21-29-25(27)18-12-10-8-9-11-13-19-26(28)30-22-20-24(4)17-15-16-23(2)3/h16,20H,5-15,17-19,21-22H2,1-4H3/b24-20+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-hexyl decanedioate has a molecular weight of 422.65 g/mol, XLogP of 7.47, 19 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-hexyl decanedioate is sourced from PubChem (CID 91694970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).