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

C10H12O5 — CID 87065598

IUPAC3-butoxy-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)occc1=O
InChIInChI=1S/C10H12O5/c1-2-3-5-14-8-7(11)4-6-15-9(8)10(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyMDORAENHXRWBOS-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.52
Rot. Bonds5

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

3-butoxy-4-oxopyran-2-carboxylic acid (PubChem CID 87065598) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 3-butoxy-4-oxopyran-2-carboxylic acid.

Molecular Properties

Compound Name3-butoxy-4-oxopyran-2-carboxylic acid
PubChem CID87065598
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name3-butoxy-4-oxopyran-2-carboxylic acid
SMILESCCCCOc1c(C(=O)O)occc1=O
InChIInChI=1S/C10H12O5/c1-2-3-5-14-8-7(11)4-6-15-9(8)10(12)13/h4,6H,2-3,5H2,1H3,(H,12,13)
InChIKeyMDORAENHXRWBOS-UHFFFAOYSA-N
XLogP1.52
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-5-ethoxycarbonyl-4-oxopyran-2-carboxylic acid
CID 87411877
tert-butyl N-[[1-[(3-butoxy-4-oxopyran-2-carbonyl)amino]cyclopropyl]methyl]carbamate
CID 90245045
3-[(4-propoxyphenoxy)methyl]furan-2-carboxylic acid
CID 43153146
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
N-butyl-2-(2-methyl-4-oxopyran-3-yl)oxyacetamide
CID 82064564
3-tetradecan-5-yloxyfuran-2-carboxylic acid
CID 21218489
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
3-octan-3-ylfuran-2-carboxylic acid
CID 175418427
3-[3-(4-methoxyphenoxy)propoxy]-2-methylpyran-4-one
CID 82064643
sodium;3-hydroxy-2-methylpyran-4-one;2-methyl-3-phenylmethoxypyran-4-one;4-oxo-3-phenylmethoxypyran-2-carbaldehyde;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;selenium dioxide;chlorite
CID 158920657
3-(4-butoxyphenyl)-6-oxopyran-2-carboxylic acid
CID 82073112
3-(pentylsulfanylmethyl)furan-2-carboxylic acid
CID 107746142

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-oxopyran-2-carboxylic acid?
The IUPAC name of 3-butoxy-4-oxopyran-2-carboxylic acid (CID 87065598) is 3-butoxy-4-oxopyran-2-carboxylic acid.
What is the SMILES notation for 3-butoxy-4-oxopyran-2-carboxylic acid?
The canonical SMILES for 3-butoxy-4-oxopyran-2-carboxylic acid is CCCCOc1c(C(=O)O)occc1=O.
What is the InChIKey of 3-butoxy-4-oxopyran-2-carboxylic acid?
The InChIKey is MDORAENHXRWBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-3-5-14-8-7(11)4-6-15-9(8)10(12)13/h4,6H,2-3,5H2,1H3,(H,12,13).
What are the key properties of 3-butoxy-4-oxopyran-2-carboxylic acid?
3-butoxy-4-oxopyran-2-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-oxopyran-2-carboxylic acid is sourced from PubChem (CID 87065598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).