4-hydroxy-2-methylpenta-2,3-dienal

C6H8O2 — CID 18784519

IUPAC4-hydroxy-2-methylpenta-2,3-dienal
SMILESCC(O)=C=C(C)C=O
InChIInChI=1S/C6H8O2/c1-5(4-7)3-6(2)8/h4,8H,1-2H3
InChIKeyHQNPFPMYTOAXKT-UHFFFAOYSA-N
MW112.13 g/mol
LogP1.19
Rot. Bonds1

About 4-hydroxy-2-methylpenta-2,3-dienal

4-hydroxy-2-methylpenta-2,3-dienal (PubChem CID 18784519) has the molecular formula C6H8O2 and a molecular weight of 112.13 g/mol. Its IUPAC name is 4-hydroxy-2-methylpenta-2,3-dienal.

Molecular Properties

Compound Name4-hydroxy-2-methylpenta-2,3-dienal
PubChem CID18784519
Molecular FormulaC6H8O2
Molecular Weight112.13 g/mol
Exact Mass112.05
IUPAC Name4-hydroxy-2-methylpenta-2,3-dienal
SMILESCC(O)=C=C(C)C=O
InChIInChI=1S/C6H8O2/c1-5(4-7)3-6(2)8/h4,8H,1-2H3
InChIKeyHQNPFPMYTOAXKT-UHFFFAOYSA-N
XLogP1.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.13
LogP ≤ 51.19
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methylpenta-2,3-dienal?
The IUPAC name of 4-hydroxy-2-methylpenta-2,3-dienal (CID 18784519) is 4-hydroxy-2-methylpenta-2,3-dienal.
What is the SMILES notation for 4-hydroxy-2-methylpenta-2,3-dienal?
The canonical SMILES for 4-hydroxy-2-methylpenta-2,3-dienal is CC(O)=C=C(C)C=O.
What is the InChIKey of 4-hydroxy-2-methylpenta-2,3-dienal?
The InChIKey is HQNPFPMYTOAXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2/c1-5(4-7)3-6(2)8/h4,8H,1-2H3.
What are the key properties of 4-hydroxy-2-methylpenta-2,3-dienal?
4-hydroxy-2-methylpenta-2,3-dienal has a molecular weight of 112.13 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methylpenta-2,3-dienal is sourced from PubChem (CID 18784519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).