acetaldehyde;methyl acetate;2-methylprop-2-enal

C9H16O4 — CID 174926780

IUPACacetaldehyde;methyl acetate;2-methylprop-2-enal
SMILESC=C(C)C=O.CC=O.COC(C)=O
InChIInChI=1S/C4H6O.C3H6O2.C2H4O/c1-4(2)3-5;1-3(4)5-2;1-2-3/h3H,1H2,2H3;1-2H3;2H,1H3
InChIKeyFRRNGIUNUCNZFP-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.15
Rot. Bonds1

About acetaldehyde;methyl acetate;2-methylprop-2-enal

acetaldehyde;methyl acetate;2-methylprop-2-enal (PubChem CID 174926780) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetaldehyde;methyl acetate;2-methylprop-2-enal.

Molecular Properties

Compound Nameacetaldehyde;methyl acetate;2-methylprop-2-enal
PubChem CID174926780
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetaldehyde;methyl acetate;2-methylprop-2-enal
SMILESC=C(C)C=O.CC=O.COC(C)=O
InChIInChI=1S/C4H6O.C3H6O2.C2H4O/c1-4(2)3-5;1-3(4)5-2;1-2-3/h3H,1H2,2H3;1-2H3;2H,1H3
InChIKeyFRRNGIUNUCNZFP-UHFFFAOYSA-N
XLogP1.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetaldehyde;methane;methyl acetate
CID 157361598
2-methyl(113C)prop-2-enal
CID 71749931
methyl acetate;ruthenium
CID 160799101
acetic acid;2-methylprop-2-enal;propan-2-one
CID 162217327
2-methylprop-2-enal;trimethoxysilane
CID 174980241
methane;methyl acetate
CID 162094565
argon;methyl acetate
CID 169424774
bismuthane;methyl acetate
CID 174537209
copper;methyl acetate
CID 174340034
methane;methyl acetate
CID 158871569
methyl acetate;titanium
CID 87665287
CID 159985177
CID 159985177

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;methyl acetate;2-methylprop-2-enal?
The IUPAC name of acetaldehyde;methyl acetate;2-methylprop-2-enal (CID 174926780) is acetaldehyde;methyl acetate;2-methylprop-2-enal.
What is the SMILES notation for acetaldehyde;methyl acetate;2-methylprop-2-enal?
The canonical SMILES for acetaldehyde;methyl acetate;2-methylprop-2-enal is C=C(C)C=O.CC=O.COC(C)=O.
What is the InChIKey of acetaldehyde;methyl acetate;2-methylprop-2-enal?
The InChIKey is FRRNGIUNUCNZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C3H6O2.C2H4O/c1-4(2)3-5;1-3(4)5-2;1-2-3/h3H,1H2,2H3;1-2H3;2H,1H3.
What are the key properties of acetaldehyde;methyl acetate;2-methylprop-2-enal?
acetaldehyde;methyl acetate;2-methylprop-2-enal has a molecular weight of 188.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;methyl acetate;2-methylprop-2-enal is sourced from PubChem (CID 174926780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).