4-hydroxy-3-methylidenehex-5-en-2-one

C7H10O2 — CID 134906383

IUPAC4-hydroxy-3-methylidenehex-5-en-2-one
SMILESC=CC(O)C(=C)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(9)5(2)6(3)8/h4,7,9H,1-2H2,3H3
InChIKeyRNOCUVOEHNXZES-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.68
Rot. Bonds3

About 4-hydroxy-3-methylidenehex-5-en-2-one

4-hydroxy-3-methylidenehex-5-en-2-one (PubChem CID 134906383) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 4-hydroxy-3-methylidenehex-5-en-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methylidenehex-5-en-2-one
PubChem CID134906383
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name4-hydroxy-3-methylidenehex-5-en-2-one
SMILESC=CC(O)C(=C)C(C)=O
InChIInChI=1S/C7H10O2/c1-4-7(9)5(2)6(3)8/h4,7,9H,1-2H2,3H3
InChIKeyRNOCUVOEHNXZES-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-3-methylidenehex-5-en-2-one?
The IUPAC name of 4-hydroxy-3-methylidenehex-5-en-2-one (CID 134906383) is 4-hydroxy-3-methylidenehex-5-en-2-one.
What is the SMILES notation for 4-hydroxy-3-methylidenehex-5-en-2-one?
The canonical SMILES for 4-hydroxy-3-methylidenehex-5-en-2-one is C=CC(O)C(=C)C(C)=O.
What is the InChIKey of 4-hydroxy-3-methylidenehex-5-en-2-one?
The InChIKey is RNOCUVOEHNXZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-4-7(9)5(2)6(3)8/h4,7,9H,1-2H2,3H3.
What are the key properties of 4-hydroxy-3-methylidenehex-5-en-2-one?
4-hydroxy-3-methylidenehex-5-en-2-one has a molecular weight of 126.15 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methylidenehex-5-en-2-one is sourced from PubChem (CID 134906383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).