tert-butyl prop-2-enoate;methanol

C8H16O3 — CID 174833528

IUPACtert-butyl prop-2-enoate;methanol
SMILESC=CC(=O)OC(C)(C)C.CO
InChIInChI=1S/C7H12O2.CH4O/c1-5-6(8)9-7(2,3)4;1-2/h5H,1H2,2-4H3;2H,1H3
InChIKeyLYMIKNRQSUTDEZ-UHFFFAOYSA-N
MW160.21 g/mol
LogP1.12
Rot. Bonds1

About tert-butyl prop-2-enoate;methanol

tert-butyl prop-2-enoate;methanol (PubChem CID 174833528) has the molecular formula C8H16O3 and a molecular weight of 160.21 g/mol. Its IUPAC name is tert-butyl prop-2-enoate;methanol.

Molecular Properties

Compound Nametert-butyl prop-2-enoate;methanol
PubChem CID174833528
Molecular FormulaC8H16O3
Molecular Weight160.21 g/mol
Exact Mass160.11
IUPAC Nametert-butyl prop-2-enoate;methanol
SMILESC=CC(=O)OC(C)(C)C.CO
InChIInChI=1S/C7H12O2.CH4O/c1-5-6(8)9-7(2,3)4;1-2/h5H,1H2,2-4H3;2H,1H3
InChIKeyLYMIKNRQSUTDEZ-UHFFFAOYSA-N
XLogP1.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.21
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl prop-2-enoate
CID 158231977
potassium;tert-butyl prop-2-enoate;hydride
CID 174867410
tert-butyl prop-2-enoate;2-methylpropan-2-ol
CID 157277842
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
tert-butyl prop-2-enoate;carbamic acid
CID 162149452
tert-butyl prop-2-enoate;methyl prop-2-enoate
CID 174394001
tert-butyl prop-2-enoate;palladium;sulfuric acid
CID 174893480
tert-butyl prop-2-enoate;1,4-dioxane
CID 174977908
tert-butyl prop-2-enoate;methane;2-propan-2-ylperoxypropane
CID 174833427
2,3,3-tri(prop-2-enoyloxy)butan-2-yl prop-2-enoate
CID 141152964

Frequently Asked Questions

What is the IUPAC name of tert-butyl prop-2-enoate;methanol?
The IUPAC name of tert-butyl prop-2-enoate;methanol (CID 174833528) is tert-butyl prop-2-enoate;methanol.
What is the SMILES notation for tert-butyl prop-2-enoate;methanol?
The canonical SMILES for tert-butyl prop-2-enoate;methanol is C=CC(=O)OC(C)(C)C.CO.
What is the InChIKey of tert-butyl prop-2-enoate;methanol?
The InChIKey is LYMIKNRQSUTDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.CH4O/c1-5-6(8)9-7(2,3)4;1-2/h5H,1H2,2-4H3;2H,1H3.
What are the key properties of tert-butyl prop-2-enoate;methanol?
tert-butyl prop-2-enoate;methanol has a molecular weight of 160.21 g/mol, XLogP of 1.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl prop-2-enoate;methanol is sourced from PubChem (CID 174833528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).