butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

C12H18O4 — CID 10760

IUPACbutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
InChIKeyOKIJSNGRQAOIGZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.98
Rot. Bonds4

About butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate

butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (PubChem CID 10760) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
PubChem CID10760
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1
InChIInChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
InChIKeyOKIJSNGRQAOIGZ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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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Related Compounds

3,4-Dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylic acid
CID 198592
Ethyl 2,2-dimethyl-4-oxo-3,4-dihydro-2h-pyran-6-carboxylate
CID 225938
Methyl 3-methoxy-2,8-dioxo-1-oxaspiro[4.5]deca-3,6,9-triene-4-carboxylate
CID 2763379
2-Acetoxy-3-methoxy-2-methyl-cyclohexadienon
CID 12868274
2,5-Diethyl 4-oxo-4H-pyran-2,5-dicarboxylate
CID 73212109
Methyl 3-acetyl-2,2,4-trimethoxy-3,4-dihydropyran-6-carboxylate
CID 14092376
[(1S,2R)-2-[(2-methylpropan-2-yl)oxy]-5-oxocyclopent-3-en-1-yl] acetate
CID 53235650
ethyl (4R)-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 101518177
Di(methoxycarbonyl)pyran-4-one
CID 129794252
ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 134967423
ethyl (3R,4S)-4-methyl-2-oxo-3-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 135075603
ethyl (2E,4R)-4-methyl-2-(3-oxopentan-2-ylidene)-3,4-dihydropyran-6-carboxylate
CID 139123822

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate (CID 10760) is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate.
What is the SMILES notation for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The canonical SMILES for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is CCCCOC(=O)C1=CC(=O)CC(C)(C)O1.
What is the InChIKey of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
The InChIKey is OKIJSNGRQAOIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3.
What are the key properties of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate?
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate is sourced from PubChem (CID 10760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).