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

C23H40O4 — CID 91694933

IUPAC10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H40O4/c1-5-18-26-22(24)15-10-8-6-7-9-11-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,17H,5-12,14-16,18-19H2,1-4H3/b21-17+
InChIKeyNHDOBNIBFGIIHE-HEHNFIMWSA-N
MW380.57 g/mol
LogP6.30
Rot. Bonds16

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

10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate (PubChem CID 91694933) has the molecular formula C23H40O4 and a molecular weight of 380.57 g/mol. Its IUPAC name is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate.

Molecular Properties

Compound Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate
PubChem CID91694933
Molecular FormulaC23H40O4
Molecular Weight380.57 g/mol
Exact Mass380.29
IUPAC Name10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate
SMILESCCCOC(=O)CCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C23H40O4/c1-5-18-26-22(24)15-10-8-6-7-9-11-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,17H,5-12,14-16,18-19H2,1-4H3/b21-17+
InChIKeyNHDOBNIBFGIIHE-HEHNFIMWSA-N
XLogP6.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.57
LogP ≤ 56.30
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-propyl decanedioate?
The IUPAC name of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate (CID 91694933) is 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate.
What is the SMILES notation for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate?
The canonical SMILES for 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate is CCCOC(=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-propyl decanedioate?
The InChIKey is NHDOBNIBFGIIHE-HEHNFIMWSA-N. The full InChI is InChI=1S/C23H40O4/c1-5-18-26-22(24)15-10-8-6-7-9-11-16-23(25)27-19-17-21(4)14-12-13-20(2)3/h13,17H,5-12,14-16,18-19H2,1-4H3/b21-17+.
What are the key properties of 10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate?
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-propyl decanedioate has a molecular weight of 380.57 g/mol, XLogP of 6.30, 16 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-propyl decanedioate is sourced from PubChem (CID 91694933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).