acetic acid;2-methylprop-2-enal;propan-2-one

C9H16O4 — CID 162217327

IUPACacetic acid;2-methylprop-2-enal;propan-2-one
SMILESC=C(C)C=O.CC(=O)O.CC(C)=O
InChIInChI=1S/C4H6O.C3H6O.C2H4O2/c1-4(2)3-5;1-3(2)4;1-2(3)4/h3H,1H2,2H3;1-2H3;1H3,(H,3,4)
InChIKeyCJSIWQQZTXCYMS-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.45
Rot. Bonds1

About acetic acid;2-methylprop-2-enal;propan-2-one

acetic acid;2-methylprop-2-enal;propan-2-one (PubChem CID 162217327) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetic acid;2-methylprop-2-enal;propan-2-one.

Molecular Properties

Compound Nameacetic acid;2-methylprop-2-enal;propan-2-one
PubChem CID162217327
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetic acid;2-methylprop-2-enal;propan-2-one
SMILESC=C(C)C=O.CC(=O)O.CC(C)=O
InChIInChI=1S/C4H6O.C3H6O.C2H4O2/c1-4(2)3-5;1-3(2)4;1-2(3)4/h3H,1H2,2H3;1-2H3;1H3,(H,3,4)
InChIKeyCJSIWQQZTXCYMS-UHFFFAOYSA-N
XLogP1.45
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-methyl(113C)prop-2-enal
CID 71749931
benzene;2-methylprop-2-enal
CID 87152273
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CID 162329319
acetic acid;2-methylprop-1-ene
CID 139328555
ethanol;2-methylprop-2-enal
CID 88639201
acetaldehyde;methyl acetate;2-methylprop-2-enal
CID 174926780
acetic acid;formic acid;hydrogen peroxide
CID 172718921
(E)-but-2-enedioic acid;bis(2-methylprop-1-ene)
CID 22055121
2-methylprop-2-enal;thiocyanic acid
CID 174678283
acetic acid;iron;propan-2-one
CID 174901322
acetic acid;azane;propan-2-one
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acetic acid;ethene
CID 172797220

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-methylprop-2-enal;propan-2-one?
The IUPAC name of acetic acid;2-methylprop-2-enal;propan-2-one (CID 162217327) is acetic acid;2-methylprop-2-enal;propan-2-one.
What is the SMILES notation for acetic acid;2-methylprop-2-enal;propan-2-one?
The canonical SMILES for acetic acid;2-methylprop-2-enal;propan-2-one is C=C(C)C=O.CC(=O)O.CC(C)=O.
What is the InChIKey of acetic acid;2-methylprop-2-enal;propan-2-one?
The InChIKey is CJSIWQQZTXCYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O.C3H6O.C2H4O2/c1-4(2)3-5;1-3(2)4;1-2(3)4/h3H,1H2,2H3;1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-methylprop-2-enal;propan-2-one?
acetic acid;2-methylprop-2-enal;propan-2-one has a molecular weight of 188.22 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-methylprop-2-enal;propan-2-one is sourced from PubChem (CID 162217327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).