methyl 3-methylbut-3-enyl carbonate

C7H12O3 — CID 15272994

IUPACmethyl 3-methylbut-3-enyl carbonate
SMILESC=C(C)CCOC(=O)OC
InChIInChI=1S/C7H12O3/c1-6(2)4-5-10-7(8)9-3/h1,4-5H2,2-3H3
InChIKeyDEMCSNGAPYFIHF-UHFFFAOYSA-N
MW144.17 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-methylbut-3-enyl carbonate

methyl 3-methylbut-3-enyl carbonate (PubChem CID 15272994) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl 3-methylbut-3-enyl carbonate.

Molecular Properties

Compound Namemethyl 3-methylbut-3-enyl carbonate
PubChem CID15272994
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl 3-methylbut-3-enyl carbonate
SMILESC=C(C)CCOC(=O)OC
InChIInChI=1S/C7H12O3/c1-6(2)4-5-10-7(8)9-3/h1,4-5H2,2-3H3
InChIKeyDEMCSNGAPYFIHF-UHFFFAOYSA-N
XLogP1.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 51.74
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 methyl 3-methylbut-3-enyl carbonate?
The IUPAC name of methyl 3-methylbut-3-enyl carbonate (CID 15272994) is methyl 3-methylbut-3-enyl carbonate.
What is the SMILES notation for methyl 3-methylbut-3-enyl carbonate?
The canonical SMILES for methyl 3-methylbut-3-enyl carbonate is C=C(C)CCOC(=O)OC.
What is the InChIKey of methyl 3-methylbut-3-enyl carbonate?
The InChIKey is DEMCSNGAPYFIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2)4-5-10-7(8)9-3/h1,4-5H2,2-3H3.
What are the key properties of methyl 3-methylbut-3-enyl carbonate?
methyl 3-methylbut-3-enyl carbonate has a molecular weight of 144.17 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylbut-3-enyl carbonate is sourced from PubChem (CID 15272994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).