(E)-3-methoxy-2-methylprop-2-enal

C5H8O2 — CID 11040635

IUPAC(E)-3-methoxy-2-methylprop-2-enal
SMILESCO/C=C(\C)C=O
InChIInChI=1S/C5H8O2/c1-5(3-6)4-7-2/h3-4H,1-2H3/b5-4+
InChIKeyBAPBBQSTCGOMED-SNAWJCMRSA-N
MW100.12 g/mol
LogP0.74
Rot. Bonds2

About (E)-3-methoxy-2-methylprop-2-enal

(E)-3-methoxy-2-methylprop-2-enal (PubChem CID 11040635) has the molecular formula C5H8O2 and a molecular weight of 100.12 g/mol. Its IUPAC name is (E)-3-methoxy-2-methylprop-2-enal.

Molecular Properties

Compound Name(E)-3-methoxy-2-methylprop-2-enal
PubChem CID11040635
Molecular FormulaC5H8O2
Molecular Weight100.12 g/mol
Exact Mass100.05
IUPAC Name(E)-3-methoxy-2-methylprop-2-enal
SMILESCO/C=C(\C)C=O
InChIInChI=1S/C5H8O2/c1-5(3-6)4-7-2/h3-4H,1-2H3/b5-4+
InChIKeyBAPBBQSTCGOMED-SNAWJCMRSA-N
XLogP0.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.12
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Ethoxy-2-methylacrylaldehyde
CID 3084868
3-Ethoxy-2-methyl-2-propenal
CID 559198
(2Z)-3-ethoxy-2-methylacrylaldehyde
CID 12278948
Methacrolein hydrate
CID 129694364
(Z)-3-ethoxy-2-(trifluoromethyl)prop-2-enal
CID 87319043
3-Ethoxy-2-(trifluoromethyl)prop-2-enal
CID 91332125
beta-Isobutoxyacrolein
CID 6435498
[(E)-2-methyl-3-oxoprop-1-enyl] acetate
CID 11194341
(Z)-3-methoxy-2-(methoxymethyl)prop-2-enal
CID 18356423
sodium (E)-2-methyl-3-oxoprop-1-en-1-olate
CID 23693132
potassium (E)-2-methyl-3-oxoprop-1-en-1-olate
CID 23693134
3-Methoxy-2-(methoxymethyl)-2-propenal
CID 53633407

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-2-methylprop-2-enal?
The IUPAC name of (E)-3-methoxy-2-methylprop-2-enal (CID 11040635) is (E)-3-methoxy-2-methylprop-2-enal.
What is the SMILES notation for (E)-3-methoxy-2-methylprop-2-enal?
The canonical SMILES for (E)-3-methoxy-2-methylprop-2-enal is CO/C=C(\C)C=O.
What is the InChIKey of (E)-3-methoxy-2-methylprop-2-enal?
The InChIKey is BAPBBQSTCGOMED-SNAWJCMRSA-N. The full InChI is InChI=1S/C5H8O2/c1-5(3-6)4-7-2/h3-4H,1-2H3/b5-4+.
What are the key properties of (E)-3-methoxy-2-methylprop-2-enal?
(E)-3-methoxy-2-methylprop-2-enal has a molecular weight of 100.12 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-2-methylprop-2-enal is sourced from PubChem (CID 11040635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).