ethyl 3-methylbut-3-enyl carbonate

C8H14O3 — CID 91694424

IUPACethyl 3-methylbut-3-enyl carbonate
SMILESC=C(C)CCOC(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-10-8(9)11-6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyRLYSLGVJBAZTLZ-UHFFFAOYSA-N
MW158.20 g/mol
LogP2.13
Rot. Bonds4

About ethyl 3-methylbut-3-enyl carbonate

ethyl 3-methylbut-3-enyl carbonate (PubChem CID 91694424) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is ethyl 3-methylbut-3-enyl carbonate.

Molecular Properties

Compound Nameethyl 3-methylbut-3-enyl carbonate
PubChem CID91694424
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Nameethyl 3-methylbut-3-enyl carbonate
SMILESC=C(C)CCOC(=O)OCC
InChIInChI=1S/C8H14O3/c1-4-10-8(9)11-6-5-7(2)3/h2,4-6H2,1,3H3
InChIKeyRLYSLGVJBAZTLZ-UHFFFAOYSA-N
XLogP2.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 52.13
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 ethyl 3-methylbut-3-enyl carbonate?
The IUPAC name of ethyl 3-methylbut-3-enyl carbonate (CID 91694424) is ethyl 3-methylbut-3-enyl carbonate.
What is the SMILES notation for ethyl 3-methylbut-3-enyl carbonate?
The canonical SMILES for ethyl 3-methylbut-3-enyl carbonate is C=C(C)CCOC(=O)OCC.
What is the InChIKey of ethyl 3-methylbut-3-enyl carbonate?
The InChIKey is RLYSLGVJBAZTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-10-8(9)11-6-5-7(2)3/h2,4-6H2,1,3H3.
What are the key properties of ethyl 3-methylbut-3-enyl carbonate?
ethyl 3-methylbut-3-enyl carbonate has a molecular weight of 158.20 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methylbut-3-enyl carbonate is sourced from PubChem (CID 91694424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).