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

C29H52O4 — CID 91695259

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H52O4/c1-5-6-7-8-11-14-17-24-32-28(30)21-15-12-9-10-13-16-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,23H,5-18,20-22,24-25H2,1-4H3/b27-23+
InChIKeyNOOKRYPJQVSZJL-SLEBQGDGSA-N
MW464.73 g/mol
LogP8.64
Rot. Bonds22

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate (PubChem CID 91695259) has the molecular formula C29H52O4 and a molecular weight of 464.73 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate
PubChem CID91695259
Molecular FormulaC29H52O4
Molecular Weight464.73 g/mol
Exact Mass464.39
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate
SMILESCCCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H52O4/c1-5-6-7-8-11-14-17-24-32-28(30)21-15-12-9-10-13-16-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,23H,5-18,20-22,24-25H2,1-4H3/b27-23+
InChIKeyNOOKRYPJQVSZJL-SLEBQGDGSA-N
XLogP8.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.73
LogP ≤ 58.64
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-nonyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate (CID 91695259) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate is CCCCCCCCCOC(=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-nonyl decanedioate?
The InChIKey is NOOKRYPJQVSZJL-SLEBQGDGSA-N. The full InChI is InChI=1S/C29H52O4/c1-5-6-7-8-11-14-17-24-32-28(30)21-15-12-9-10-13-16-22-29(31)33-25-23-27(4)20-18-19-26(2)3/h19,23H,5-18,20-22,24-25H2,1-4H3/b27-23+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-nonyl decanedioate has a molecular weight of 464.73 g/mol, XLogP of 8.64, 22 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-nonyl decanedioate is sourced from PubChem (CID 91695259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).