2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one

C10H14O3 — CID 67697288

IUPAC2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
SMILESCCC=CC1CC(O)=C(C)C(=O)O1
InChIInChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h4-5,8,11H,3,6H2,1-2H3
InChIKeyBLFSOVFCTQWOAJ-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.10
Rot. Bonds2

About 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one

2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one (PubChem CID 67697288) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
PubChem CID67697288
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
SMILESCCC=CC1CC(O)=C(C)C(=O)O1
InChIInChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h4-5,8,11H,3,6H2,1-2H3
InChIKeyBLFSOVFCTQWOAJ-UHFFFAOYSA-N
XLogP2.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one (CID 67697288) is 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one is CCC=CC1CC(O)=C(C)C(=O)O1.
What is the InChIKey of 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one?
The InChIKey is BLFSOVFCTQWOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-5-8-6-9(11)7(2)10(12)13-8/h4-5,8,11H,3,6H2,1-2H3.
What are the key properties of 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one?
2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one has a molecular weight of 182.22 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 67697288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).