[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate

C17H28O4 — CID 15677791

IUPAC[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C17H28O4/c1-13(9-10-15-17(3,4)21-15)7-6-8-14(2)11-12-20-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3/b13-7+,14-11+
InChIKeyXJFRTKHMTPYAGC-FYCHQBGDSA-N
MW296.41 g/mol
LogP4.40
Rot. Bonds8

About [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate

[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate (PubChem CID 15677791) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate.

Molecular Properties

Compound Name[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate
PubChem CID15677791
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate
SMILESCOC(=O)OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIInChI=1S/C17H28O4/c1-13(9-10-15-17(3,4)21-15)7-6-8-14(2)11-12-20-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3/b13-7+,14-11+
InChIKeyXJFRTKHMTPYAGC-FYCHQBGDSA-N
XLogP4.40
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate?
The IUPAC name of [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate (CID 15677791) is [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate.
What is the SMILES notation for [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate?
The canonical SMILES for [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate is COC(=O)OC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.
What is the InChIKey of [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate?
The InChIKey is XJFRTKHMTPYAGC-FYCHQBGDSA-N. The full InChI is InChI=1S/C17H28O4/c1-13(9-10-15-17(3,4)21-15)7-6-8-14(2)11-12-20-16(18)19-5/h7,11,15H,6,8-10,12H2,1-5H3/b13-7+,14-11+.
What are the key properties of [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate?
[(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate has a molecular weight of 296.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-9-(3,3-dimethyloxiran-2-yl)-3,7-dimethylnona-2,6-dienyl] methyl carbonate is sourced from PubChem (CID 15677791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).