2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid

C14H14O7 — CID 54696938

IUPAC2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
SMILESCC(C)Oc1c(O)c2cccc(OCC(=O)O)c2oc1=O
InChIInChI=1S/C14H14O7/c1-7(2)20-13-11(17)8-4-3-5-9(19-6-10(15)16)12(8)21-14(13)18/h3-5,7,17H,6H2,1-2H3,(H,15,16)
InChIKeyZFMLANUVDSUORH-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.75
Rot. Bonds5

About 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid

2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid (PubChem CID 54696938) has the molecular formula C14H14O7 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid.

Molecular Properties

Compound Name2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
PubChem CID54696938
Molecular FormulaC14H14O7
Molecular Weight294.26 g/mol
Exact Mass294.07
IUPAC Name2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
SMILESCC(C)Oc1c(O)c2cccc(OCC(=O)O)c2oc1=O
InChIInChI=1S/C14H14O7/c1-7(2)20-13-11(17)8-4-3-5-9(19-6-10(15)16)12(8)21-14(13)18/h3-5,7,17H,6H2,1-2H3,(H,15,16)
InChIKeyZFMLANUVDSUORH-UHFFFAOYSA-N
XLogP1.75
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.75
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

4-hydroxy-8-methoxy-3-propan-2-yloxychromen-2-one
CID 54690574
4-hydroxy-8-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxychromen-2-one
CID 54690507
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-8-propan-2-yloxychromen-2-one
CID 54690547
3,8-dihydroxy-4-propan-2-yloxychromen-2-one
CID 19929905
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
3-hydroxy-8-[(2-methylpropan-2-yl)oxy]-4-propan-2-yloxychromen-2-one
CID 19929627
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
CID 54697049
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3,4-di(propan-2-yloxy)chromen-2-one
CID 19929973
2-(6-acetyl-5-hydroxynaphthalen-1-yl)oxyacetic acid
CID 23318370
2-[[3-(acetamidomethyl)-2-propan-2-yl-1-benzofuran-7-yl]oxy]acetic acid
CID 18351708
8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxy-3-propan-2-yloxychromen-2-one
CID 19929290
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid?
The IUPAC name of 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid (CID 54696938) is 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid.
What is the SMILES notation for 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid?
The canonical SMILES for 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid is CC(C)Oc1c(O)c2cccc(OCC(=O)O)c2oc1=O.
What is the InChIKey of 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid?
The InChIKey is ZFMLANUVDSUORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O7/c1-7(2)20-13-11(17)8-4-3-5-9(19-6-10(15)16)12(8)21-14(13)18/h3-5,7,17H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid?
2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid has a molecular weight of 294.26 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid is sourced from PubChem (CID 54696938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).