(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one

C11H16O3 — CID 118593686

IUPAC(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C11H16O3/c1-4-5-9(12)10-7(2)6-8(3)14-11(10)13/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyRYLCPPRTVDFOMB-QMMMGPOBSA-N
MW196.25 g/mol
LogP2.01
Rot. Bonds3

About (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one

(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one (PubChem CID 118593686) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one.

Molecular Properties

Compound Name(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
PubChem CID118593686
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one
SMILESCCCC(=O)C1=C(C)C[C@H](C)OC1=O
InChIInChI=1S/C11H16O3/c1-4-5-9(12)10-7(2)6-8(3)14-11(10)13/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyRYLCPPRTVDFOMB-QMMMGPOBSA-N
XLogP2.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Dictyopyrone C
CID 10357947
2,4-Dimethyl-5-tetradec-12-enoyl-2,3-dihydropyran-6-one
CID 85258136
3-Hexanoyl-5,6-dihydro-4-hydroxy-6-methyl-2H-pyran-2-one
CID 54720852
Dictyopyrone A
CID 10063770
Dictyopyrone B
CID 10759179
5-Dodec-10-enoyl-2,4-dimethyl-2,3-dihydropyran-6-one
CID 85108162
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, ethyl ester
CID 10726108
1-Cyclohexene-1-carboxylic acid, 6-oxo-, ethyl ester
CID 10888307
1-Cyclohexene-1-carboxylic acid, 2-methyl-6-oxo-, methyl ester
CID 11768951
Ethyl 2-methyl-5-oxo-cyclopentene-1-carboxylate
CID 12454216
Propan-2-yl 2-methyl-5-oxocyclopentene-1-carboxylate
CID 134857669
1-Cyclopentene-1-carboxylic acid, 5-oxo-, ethyl ester
CID 11263613

Frequently Asked Questions

What is the IUPAC name of (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The IUPAC name of (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one (CID 118593686) is (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one.
What is the SMILES notation for (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The canonical SMILES for (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one is CCCC(=O)C1=C(C)C[C@H](C)OC1=O.
What is the InChIKey of (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
The InChIKey is RYLCPPRTVDFOMB-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-5-9(12)10-7(2)6-8(3)14-11(10)13/h8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one?
(2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one has a molecular weight of 196.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-butanoyl-2,4-dimethyl-2,3-dihydropyran-6-one is sourced from PubChem (CID 118593686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).