[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate

C11H18O6 — CID 101011566

IUPAC[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)COC(=O)OCC
InChIInChI=1S/C11H18O6/c1-4-14-10(12)16-7-6-9(3)8-17-11(13)15-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNDUSNHDBBOJQNY-RMKNXTFCSA-N
MW246.26 g/mol
LogP2.28
Rot. Bonds6

About [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate

[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate (PubChem CID 101011566) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate.

Molecular Properties

Compound Name[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate
PubChem CID101011566
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate
SMILESCCOC(=O)OC/C=C(\C)COC(=O)OCC
InChIInChI=1S/C11H18O6/c1-4-14-10(12)16-7-6-9(3)8-17-11(13)15-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+
InChIKeyNDUSNHDBBOJQNY-RMKNXTFCSA-N
XLogP2.28
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-oxoethyl carbonate
CID 87169722
[(Z)-4-ethoxycarbonyloxybut-2-enyl] acetate
CID 11127322
CID 175796855
CID 175796855
acetylene;diethyl carbonate
CID 87073597
magnesium;diethyl carbonate;hydride
CID 173249173
(2-chloro-2-oxoethyl) ethyl carbonate
CID 90058161
2-(ethoxycarbonyloxymethyl)prop-2-enyl ethyl carbonate
CID 10922384
diethyl carbonate;ethane-1,2-diol
CID 19764063
diethyl carbonate;N,N-dimethylmethanamine
CID 88502244
carbonic acid;diethyl carbonate;ethyl acetate
CID 174801545
ethyl [(E)-4-methylpent-2-enyl] carbonate
CID 101429850
2-methylpent-2-enyl hydrogen carbonate
CID 173361904

Frequently Asked Questions

What is the IUPAC name of [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate?
The IUPAC name of [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate (CID 101011566) is [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate.
What is the SMILES notation for [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate?
The canonical SMILES for [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate is CCOC(=O)OC/C=C(\C)COC(=O)OCC.
What is the InChIKey of [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate?
The InChIKey is NDUSNHDBBOJQNY-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-14-10(12)16-7-6-9(3)8-17-11(13)15-5-2/h6H,4-5,7-8H2,1-3H3/b9-6+.
What are the key properties of [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate?
[(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate has a molecular weight of 246.26 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-ethoxycarbonyloxy-2-methylbut-2-enyl] ethyl carbonate is sourced from PubChem (CID 101011566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).