4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one

C10H18O3 — CID 159336901

IUPAC4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.CC(=O)C(C)CO
InChIInChI=1S/C5H10O2.C5H8O/c1-4(3-6)5(2)7;1-4(2)5(3)6/h4,6H,3H2,1-2H3;1H2,2-3H3
InChIKeyLFQRJGAACURQEY-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.36
Rot. Bonds3

About 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one

4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one (PubChem CID 159336901) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one
PubChem CID159336901
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one
SMILESC=C(C)C(C)=O.CC(=O)C(C)CO
InChIInChI=1S/C5H10O2.C5H8O/c1-4(3-6)5(2)7;1-4(2)5(3)6/h4,6H,3H2,1-2H3;1H2,2-3H3
InChIKeyLFQRJGAACURQEY-UHFFFAOYSA-N
XLogP1.36
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.36
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

(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
2-methylprop-2-enoic acid;hexakis(propane-1,2-diol)
CID 172778352
bis(2-methylprop-2-enoic acid);tetrakis(propane-1,2-diol)
CID 173141679
ethane-1,2-diol;tetrakis(2-methylprop-2-enoic acid);propane-1,2-diol
CID 173026059
N-[(2R)-1,3-dihydroxybut-3-en-2-yl]acetamide
CID 87061144
methyl-(2-methyl-3-oxobutyl)phosphinic acid
CID 59235819
N-[(2R)-1-hydroxy-3-oxobutan-2-yl]acetamide
CID 90242919
3-amino-2-methylbut-3-en-1-ol
CID 143544491
3,4,5-trimethylhex-5-en-2-one
CID 123545933
(2S)-2-methyl-3-methylidenebutane-1,4-diol
CID 89028928
3-hydroxy-2-methyl-1-(4-prop-1-en-2-ylphenyl)propan-1-one
CID 57105990
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one?
The IUPAC name of 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one (CID 159336901) is 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one.
What is the SMILES notation for 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one?
The canonical SMILES for 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one is C=C(C)C(C)=O.CC(=O)C(C)CO.
What is the InChIKey of 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one?
The InChIKey is LFQRJGAACURQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O2.C5H8O/c1-4(3-6)5(2)7;1-4(2)5(3)6/h4,6H,3H2,1-2H3;1H2,2-3H3.
What are the key properties of 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one?
4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one has a molecular weight of 186.25 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylbutan-2-one;3-methylbut-3-en-2-one is sourced from PubChem (CID 159336901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).