[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate

C12H22O3 — CID 11608200

IUPAC[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate
SMILESCCOC(=O)OC(/C=C/C(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-14-12(13)15-11(10(4)5)8-7-9(2)3/h7-11H,6H2,1-5H3/b8-7+
InChIKeyQQQOBWUTKMYEAE-BQYQJAHWSA-N
MW214.30 g/mol
LogP3.40
Rot. Bonds5

About [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate

[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate (PubChem CID 11608200) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate
PubChem CID11608200
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate
SMILESCCOC(=O)OC(/C=C/C(C)C)C(C)C
InChIInChI=1S/C12H22O3/c1-6-14-12(13)15-11(10(4)5)8-7-9(2)3/h7-11H,6H2,1-5H3/b8-7+
InChIKeyQQQOBWUTKMYEAE-BQYQJAHWSA-N
XLogP3.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 53.40
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 [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate?
The IUPAC name of [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate (CID 11608200) is [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate.
What is the SMILES notation for [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate?
The canonical SMILES for [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate is CCOC(=O)OC(/C=C/C(C)C)C(C)C.
What is the InChIKey of [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate?
The InChIKey is QQQOBWUTKMYEAE-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H22O3/c1-6-14-12(13)15-11(10(4)5)8-7-9(2)3/h7-11H,6H2,1-5H3/b8-7+.
What are the key properties of [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate?
[(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate has a molecular weight of 214.30 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2,6-dimethylhept-4-en-3-yl] ethyl carbonate is sourced from PubChem (CID 11608200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).