3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate

C22H38O5 — CID 54302934

IUPAC3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate
SMILESCCCCCC(CCC(=O)OCC=C(C)CCC=C(C)C)OC(=O)OCC
InChIInChI=1S/C22H38O5/c1-6-8-9-13-20(27-22(24)25-7-2)14-15-21(23)26-17-16-19(5)12-10-11-18(3)4/h11,16,20H,6-10,12-15,17H2,1-5H3
InChIKeySFMWMJJCXAWVIG-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.12
Rot. Bonds14

About 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate

3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate (PubChem CID 54302934) has the molecular formula C22H38O5 and a molecular weight of 382.54 g/mol. Its IUPAC name is 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate.

Molecular Properties

Compound Name3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate
PubChem CID54302934
Molecular FormulaC22H38O5
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate
SMILESCCCCCC(CCC(=O)OCC=C(C)CCC=C(C)C)OC(=O)OCC
InChIInChI=1S/C22H38O5/c1-6-8-9-13-20(27-22(24)25-7-2)14-15-21(23)26-17-16-19(5)12-10-11-18(3)4/h11,16,20H,6-10,12-15,17H2,1-5H3
InChIKeySFMWMJJCXAWVIG-UHFFFAOYSA-N
XLogP6.12
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate?
The IUPAC name of 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate (CID 54302934) is 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate.
What is the SMILES notation for 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate?
The canonical SMILES for 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate is CCCCCC(CCC(=O)OCC=C(C)CCC=C(C)C)OC(=O)OCC.
What is the InChIKey of 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate?
The InChIKey is SFMWMJJCXAWVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O5/c1-6-8-9-13-20(27-22(24)25-7-2)14-15-21(23)26-17-16-19(5)12-10-11-18(3)4/h11,16,20H,6-10,12-15,17H2,1-5H3.
What are the key properties of 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate?
3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate has a molecular weight of 382.54 g/mol, XLogP of 6.12, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethylocta-2,6-dienyl 4-ethoxycarbonyloxynonanoate is sourced from PubChem (CID 54302934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).