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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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).