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

C14H18O8-2 — CID 23616987

IUPACbutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C12H18O4.C2H2O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;3-1(4)2(5)6/h7H,4-6,8H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyFNXLPEZBZHLRMC-UHFFFAOYSA-L
MW314.29 g/mol
LogP-1.53
Rot. Bonds4

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

butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate (PubChem CID 23616987) has the molecular formula C14H18O8-2 and a molecular weight of 314.29 g/mol. Its IUPAC name is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate
PubChem CID23616987
Molecular FormulaC14H18O8-2
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate
SMILESCCCCOC(=O)C1=CC(=O)CC(C)(C)O1.O=C([O-])C(=O)[O-]
InChIInChI=1S/C12H18O4.C2H2O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;3-1(4)2(5)6/h7H,4-6,8H2,1-3H3;(H,3,4)(H,5,6)/p-2
InChIKeyFNXLPEZBZHLRMC-UHFFFAOYSA-L
XLogP-1.53
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 5-1.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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;oxalate?
The IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate (CID 23616987) is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate.
What is the SMILES notation for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate?
The canonical SMILES for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate is CCCCOC(=O)C1=CC(=O)CC(C)(C)O1.O=C([O-])C(=O)[O-].
What is the InChIKey of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate?
The InChIKey is FNXLPEZBZHLRMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H18O4.C2H2O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10;3-1(4)2(5)6/h7H,4-6,8H2,1-3H3;(H,3,4)(H,5,6)/p-2.
What are the key properties of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate?
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate has a molecular weight of 314.29 g/mol, XLogP of -1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalate is sourced from PubChem (CID 23616987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).