2-hydroxy-4-methylpenta-1,4-dien-3-one

C6H8O2 — CID 140513606

IUPAC2-hydroxy-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)O
InChIInChI=1S/C6H8O2/c1-4(2)6(8)5(3)7/h7H,1,3H2,2H3
InChIKeyMTTPWNGUNISFEB-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.20
Rot. Bonds2

About 2-hydroxy-4-methylpenta-1,4-dien-3-one

2-hydroxy-4-methylpenta-1,4-dien-3-one (PubChem CID 140513606) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 2-hydroxy-4-methylpenta-1,4-dien-3-one.

Molecular Properties

Compound Name2-hydroxy-4-methylpenta-1,4-dien-3-one
PubChem CID140513606
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name2-hydroxy-4-methylpenta-1,4-dien-3-one
SMILESC=C(C)C(=O)C(=C)O
InChIInChI=1S/C6H8O2/c1-4(2)6(8)5(3)7/h7H,1,3H2,2H3
InChIKeyMTTPWNGUNISFEB-UHFFFAOYSA-N
XLogP1.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid,2-methyl-, aluminum salt (3:1)
CID 87069865
CID 131883821
CID 131883821
tris(2-methylprop-2-enoic acid);yttrium
CID 121233543
ethane;bis(2-methylprop-2-enoic acid)
CID 87619293
acetic acid;2-methylprop-2-enoic acid
CID 21426946
ethene;bis(2-methylprop-2-enoic acid)
CID 158500428
tris(2-methylprop-2-enoic acid);zirconium
CID 175448767
λ2-plumbane;2-methylprop-2-enoic acid
CID 173012443
acetic acid;2-methylprop-1-ene
CID 139328555
dilithium;hydride;2-methylprop-2-enoic acid
CID 174560536
acetic acid;cadmium;2-methylprop-2-enoic acid
CID 88716408
strontium;hydride;2-methylprop-2-enoic acid
CID 173027566

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-methylpenta-1,4-dien-3-one?
The IUPAC name of 2-hydroxy-4-methylpenta-1,4-dien-3-one (CID 140513606) is 2-hydroxy-4-methylpenta-1,4-dien-3-one.
What is the SMILES notation for 2-hydroxy-4-methylpenta-1,4-dien-3-one?
The canonical SMILES for 2-hydroxy-4-methylpenta-1,4-dien-3-one is C=C(C)C(=O)C(=C)O.
What is the InChIKey of 2-hydroxy-4-methylpenta-1,4-dien-3-one?
The InChIKey is MTTPWNGUNISFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-4(2)6(8)5(3)7/h7H,1,3H2,2H3.
What are the key properties of 2-hydroxy-4-methylpenta-1,4-dien-3-one?
2-hydroxy-4-methylpenta-1,4-dien-3-one has a molecular weight of 112.13 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-methylpenta-1,4-dien-3-one is sourced from PubChem (CID 140513606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).