6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid

C15H14O6 — CID 10541491

IUPAC6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
SMILESCCCC(=O)OCc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H14O6/c1-2-3-13(16)20-8-9-4-5-12-10(6-9)7-11(14(17)18)15(19)21-12/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyKBBUXUCCTBBAAW-UHFFFAOYSA-N
MW290.27 g/mol
LogP2.33
Rot. Bonds5

About 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid

6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid (PubChem CID 10541491) has the molecular formula C15H14O6 and a molecular weight of 290.27 g/mol. Its IUPAC name is 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
PubChem CID10541491
Molecular FormulaC15H14O6
Molecular Weight290.27 g/mol
Exact Mass290.08
IUPAC Name6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid
SMILESCCCC(=O)OCc1ccc2oc(=O)c(C(=O)O)cc2c1
InChIInChI=1S/C15H14O6/c1-2-3-13(16)20-8-9-4-5-12-10(6-9)7-11(14(17)18)15(19)21-12/h4-7H,2-3,8H2,1H3,(H,17,18)
InChIKeyKBBUXUCCTBBAAW-UHFFFAOYSA-N
XLogP2.33
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-carbonochloridoyl-2-oxochromen-6-yl)methyl pentanoate
CID 25188728
(2-methylphenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 123409803
2-oxochromene-3,6-dicarboxylic acid
CID 22966
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
(3-fluorophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 71502784
(2-cyanophenyl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 86720174
[3-(3-bromophenyl)sulfanylcarbonyl-2-oxochromen-6-yl]methyl acetate
CID 25187641
7-(hydroxymethyl)-2-oxochromene-3-carboxylic acid
CID 89307661
2-oxochromene-3-carboxylic acid
CID 161011590
6-(1,2-dihydroxy-3-methoxy-3-oxopropyl)-2-oxochromene-3-carboxylic acid
CID 171865061
(5-chlorocyclohexa-1,5-dien-1-yl) 6-(acetyloxymethyl)-2-oxochromene-3-carboxylate
CID 144511532
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886

Frequently Asked Questions

What is the IUPAC name of 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid?
The IUPAC name of 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid (CID 10541491) is 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid is CCCC(=O)OCc1ccc2oc(=O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid?
The InChIKey is KBBUXUCCTBBAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O6/c1-2-3-13(16)20-8-9-4-5-12-10(6-9)7-11(14(17)18)15(19)21-12/h4-7H,2-3,8H2,1H3,(H,17,18).
What are the key properties of 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid?
6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid has a molecular weight of 290.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(butanoyloxymethyl)-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 10541491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).