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

C14H20O8 — CID 67384508

IUPACbutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid
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)
InChIKeyFNXLPEZBZHLRMC-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.14
Rot. Bonds4

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

butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid (PubChem CID 67384508) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid.

Molecular Properties

Compound Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid
PubChem CID67384508
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Namebutyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid
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)
InChIKeyFNXLPEZBZHLRMC-UHFFFAOYSA-N
XLogP1.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Butopyronoxyl
CID 10760
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
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate
CID 7004186
Methyl 3-hydroxy-2-methyl-4-oxo-2,3-dihydropyran-6-carboxylate
CID 14602617
(Z)-ethyl 2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;methoxymethane
CID 18997487
Butyl 2-methyl-4-oxo-2,3-dihydropyran-6-carboxylate
CID 60111453
2,2-dimethyl-4-oxo-3H-pyran-6-carboxylic acid;2-[2-(2-methoxyethoxy)ethoxy]acetic acid
CID 70119473
(Z)-2-Hydroxy-6,6-dimethyl-4-oxo-hept-2-enoic acid ethyl ester
CID 86626580
ethyl (E)-2-hydroxy-6,6-dimethyl-4-oxohept-2-enoate
CID 87401783
Bis(2-hydroxyethyl) 2-(2-hydroxyethoxy)-5-oxohex-2-enedioate
CID 89940630

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid?
The IUPAC name of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid (CID 67384508) is butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid.
What is the SMILES notation for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid?
The canonical SMILES for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid 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;oxalic acid?
The InChIKey is FNXLPEZBZHLRMC-UHFFFAOYSA-N. 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).
What are the key properties of butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid?
butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid has a molecular weight of 316.31 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethyl-4-oxo-3H-pyran-6-carboxylate;oxalic acid is sourced from PubChem (CID 67384508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).