5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

C14H20O4 — CID 141253506

IUPAC5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESCC=C(C)C1C(O)=C(C(=O)CCC)C(=O)OC1C
InChIInChI=1S/C14H20O4/c1-5-7-10(15)12-13(16)11(8(3)6-2)9(4)18-14(12)17/h6,9,11,16H,5,7H2,1-4H3
InChIKeyNRGKGVXASNKLPJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.70
Rot. Bonds4

About 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one

5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (PubChem CID 141253506) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
PubChem CID141253506
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one
SMILESCC=C(C)C1C(O)=C(C(=O)CCC)C(=O)OC1C
InChIInChI=1S/C14H20O4/c1-5-7-10(15)12-13(16)11(8(3)6-2)9(4)18-14(12)17/h6,9,11,16H,5,7H2,1-4H3
InChIKeyNRGKGVXASNKLPJ-UHFFFAOYSA-N
XLogP2.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The IUPAC name of 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one (CID 141253506) is 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one.
What is the SMILES notation for 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The canonical SMILES for 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is CC=C(C)C1C(O)=C(C(=O)CCC)C(=O)OC1C.
What is the InChIKey of 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
The InChIKey is NRGKGVXASNKLPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-5-7-10(15)12-13(16)11(8(3)6-2)9(4)18-14(12)17/h6,9,11,16H,5,7H2,1-4H3.
What are the key properties of 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one?
5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one has a molecular weight of 252.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butanoyl-3-but-2-en-2-yl-4-hydroxy-2-methyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 141253506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).