[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate

C13H22O3 — CID 11107057

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
InChIKeyVHCQYGMNMOULRZ-FMIVXFBMSA-N
MW226.32 g/mol
LogP3.85
Rot. Bonds6

About [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate

[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate (PubChem CID 11107057) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate
PubChem CID11107057
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C13H22O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+
InChIKeyVHCQYGMNMOULRZ-FMIVXFBMSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate (CID 11107057) is [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate is CCOC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate?
The InChIKey is VHCQYGMNMOULRZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-15-13(14)16-10-9-12(4)8-6-7-11(2)3/h7,9H,5-6,8,10H2,1-4H3/b12-9+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate?
[(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate has a molecular weight of 226.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] ethyl carbonate is sourced from PubChem (CID 11107057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).