butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate

C12H18O4 — CID 101088063

IUPACbutyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C12H18O4/c1-4-5-6-15-12(14)11-9(3)10(13)8(2)7-16-11/h7,9,11H,4-6H2,1-3H3/t9-,11-/m1/s1
InChIKeyGOYKVVATSXQAAF-MWLCHTKSSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds4

About butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate

butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate (PubChem CID 101088063) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate
PubChem CID101088063
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1OC=C(C)C(=O)[C@H]1C
InChIInChI=1S/C12H18O4/c1-4-5-6-15-12(14)11-9(3)10(13)8(2)7-16-11/h7,9,11H,4-6H2,1-3H3/t9-,11-/m1/s1
InChIKeyGOYKVVATSXQAAF-MWLCHTKSSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The IUPAC name of butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate (CID 101088063) is butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate.
What is the SMILES notation for butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The canonical SMILES for butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate is CCCCOC(=O)[C@@H]1OC=C(C)C(=O)[C@H]1C.
What is the InChIKey of butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate?
The InChIKey is GOYKVVATSXQAAF-MWLCHTKSSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-15-12(14)11-9(3)10(13)8(2)7-16-11/h7,9,11H,4-6H2,1-3H3/t9-,11-/m1/s1.
What are the key properties of butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate?
butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3S)-3,5-dimethyl-4-oxo-2,3-dihydropyran-2-carboxylate is sourced from PubChem (CID 101088063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).