3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid

C13H16O7 — CID 87411877

IUPAC3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)occ(C(=O)OCC)c1=O
InChIInChI=1S/C13H16O7/c1-3-5-6-19-10-9(14)8(13(17)18-4-2)7-20-11(10)12(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyDJCXOYGCOGEPJL-UHFFFAOYSA-N
MW284.26 g/mol
LogP1.69
Rot. Bonds7

About 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid

3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid (PubChem CID 87411877) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
PubChem CID87411877
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)occ(C(=O)OCC)c1=O
InChIInChI=1S/C13H16O7/c1-3-5-6-19-10-9(14)8(13(17)18-4-2)7-20-11(10)12(15)16/h7H,3-6H2,1-2H3,(H,15,16)
InChIKeyDJCXOYGCOGEPJL-UHFFFAOYSA-N
XLogP1.69
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-butoxy-6-(4-methyl-1,3-dioxetan-2-yl)-4-oxopyran-3-carboxylate
CID 87412030
5-O-ethyl 2-O-methyl 4-oxo-3-phenylmethoxypyran-2,5-dicarboxylate
CID 129129992
ethyl 3-butoxy-5-[(2,4-difluorophenyl)methylcarbamoyl]-4-oxopyran-2-carboxylate
CID 90323058
3-butoxy-4-oxopyran-2-carboxylic acid
CID 87065598
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
diethyl 3-butoxy-1-(1,3-dioxolan-2-ylmethyl)-4-oxopyridine-2,5-dicarboxylate
CID 130359984
ethyl 4-acetyl-5-methylfuran-3-carboxylate
CID 135057105
dibutyl 2-(4-methylphenyl)furan-3,4-dicarboxylate
CID 141236274
2-O-butyl 1-O-ethyl 4-ethyl-5-methylbenzene-1,2-dicarboxylate
CID 23502143
ethyl (11S)-5-butoxy-3,6-dioxo-2,9-diazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-7-carboxylate
CID 90328291
ethyl 3-butoxy-1-(2-butoxyethyl)-2-oxopyridine-4-carboxylate
CID 118016887

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid (CID 87411877) is 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid is CCCCOc1c(C(=O)O)occ(C(=O)OCC)c1=O.
What is the InChIKey of 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
The InChIKey is DJCXOYGCOGEPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-3-5-6-19-10-9(14)8(13(17)18-4-2)7-20-11(10)12(15)16/h7H,3-6H2,1-2H3,(H,15,16).
What are the key properties of 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid?
3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid has a molecular weight of 284.26 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 87411877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).