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

C27H48O4 — CID 91694971

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H48O4/c1-5-6-7-12-15-22-30-26(28)19-13-10-8-9-11-14-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,21H,5-16,18-20,22-23H2,1-4H3/b25-21+
InChIKeyFFZSNJLZBLBMPJ-NJNXFGOHSA-N
MW436.68 g/mol
LogP7.86
Rot. Bonds20

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate (PubChem CID 91694971) has the molecular formula C27H48O4 and a molecular weight of 436.68 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate
PubChem CID91694971
Molecular FormulaC27H48O4
Molecular Weight436.68 g/mol
Exact Mass436.36
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate
SMILESCCCCCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C27H48O4/c1-5-6-7-12-15-22-30-26(28)19-13-10-8-9-11-14-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,21H,5-16,18-20,22-23H2,1-4H3/b25-21+
InChIKeyFFZSNJLZBLBMPJ-NJNXFGOHSA-N
XLogP7.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.68
LogP ≤ 57.86
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 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-heptyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate (CID 91694971) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate is CCCCCCCOC(=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-heptyl decanedioate?
The InChIKey is FFZSNJLZBLBMPJ-NJNXFGOHSA-N. The full InChI is InChI=1S/C27H48O4/c1-5-6-7-12-15-22-30-26(28)19-13-10-8-9-11-14-20-27(29)31-23-21-25(4)18-16-17-24(2)3/h17,21H,5-16,18-20,22-23H2,1-4H3/b25-21+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-heptyl decanedioate has a molecular weight of 436.68 g/mol, XLogP of 7.86, 20 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-heptyl decanedioate is sourced from PubChem (CID 91694971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).