2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid

C15H16O7 — CID 87969106

IUPAC2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
SMILESCCC(C)Oc1c(O)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C15H16O7/c1-3-8(2)21-14-13(18)10-5-4-9(20-7-12(16)17)6-11(10)22-15(14)19/h4-6,8,18H,3,7H2,1-2H3,(H,16,17)
InChIKeyKEQOEEITGDYWDR-UHFFFAOYSA-N
MW308.29 g/mol
LogP2.14
Rot. Bonds6

About 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid

2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid (PubChem CID 87969106) has the molecular formula C15H16O7 and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
PubChem CID87969106
Molecular FormulaC15H16O7
Molecular Weight308.29 g/mol
Exact Mass308.09
IUPAC Name2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
SMILESCCC(C)Oc1c(O)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C15H16O7/c1-3-8(2)21-14-13(18)10-5-4-9(20-7-12(16)17)6-11(10)22-15(14)19/h4-6,8,18H,3,7H2,1-2H3,(H,16,17)
InChIKeyKEQOEEITGDYWDR-UHFFFAOYSA-N
XLogP2.14
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
CID 54696733
2-(3-bromo-2-oxo-4-propylchromen-7-yl)oxyacetic acid
CID 7061909
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
7-[(E)-hex-3-enoxy]-4-hydroxy-3-propan-2-yloxychromen-2-one
CID 54690514
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
2-[4-(2-methylpropyl)-2-oxochromen-7-yl]oxyacetic acid
CID 166964172
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306
4-hydroxy-7-(2-hydroxyethoxy)-3-octan-3-yloxychromen-2-one
CID 54696756
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927
2-[3-[(E)-dec-1-enoxy]-4-hydroxy-2-oxochromen-6-yl]oxyacetic acid
CID 54696690

Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid?
The IUPAC name of 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid (CID 87969106) is 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid.
What is the SMILES notation for 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid?
The canonical SMILES for 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid is CCC(C)Oc1c(O)c2ccc(OCC(=O)O)cc2oc1=O.
What is the InChIKey of 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid?
The InChIKey is KEQOEEITGDYWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O7/c1-3-8(2)21-14-13(18)10-5-4-9(20-7-12(16)17)6-11(10)22-15(14)19/h4-6,8,18H,3,7H2,1-2H3,(H,16,17).
What are the key properties of 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid?
2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid has a molecular weight of 308.29 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid is sourced from PubChem (CID 87969106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).