2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid

C16H16O7 — CID 54696733

IUPAC2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)=CCOc1c(O)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H16O7/c1-9(2)5-6-21-15-14(19)11-4-3-10(22-8-13(17)18)7-12(11)23-16(15)20/h3-5,7,19H,6,8H2,1-2H3,(H,17,18)
InChIKeyKBLDWAFYRKAIJO-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.31
Rot. Bonds6

About 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid

2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid (PubChem CID 54696733) has the molecular formula C16H16O7 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
PubChem CID54696733
Molecular FormulaC16H16O7
Molecular Weight320.30 g/mol
Exact Mass320.09
IUPAC Name2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
SMILESCC(C)=CCOc1c(O)c2ccc(OCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H16O7/c1-9(2)5-6-21-15-14(19)11-4-3-10(22-8-13(17)18)7-12(11)23-16(15)20/h3-5,7,19H,6,8H2,1-2H3,(H,17,18)
InChIKeyKBLDWAFYRKAIJO-UHFFFAOYSA-N
XLogP2.31
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
CID 87969106
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxy-7-propan-2-yloxychromen-2-one
CID 54690511
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
3-(3,7-dimethylocta-2,6-dienoxy)-7-hex-3-enoxy-4-hydroxychromen-2-one
CID 54738951
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
3,4,7-tris[(2E)-3,7-dimethylocta-2,6-dienoxy]chromen-2-one
CID 22854151
[7-(3,7-dimethylocta-2,6-dienoxy)-3-hydroxy-2-oxochromen-4-yl] acetate
CID 54151159
(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
2-(4-methyl-2-oxo-3-propylchromen-7-yl)oxyacetic acid
CID 725775
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
CID 91458466
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid?
The IUPAC name of 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid (CID 54696733) is 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid?
The canonical SMILES for 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid is CC(C)=CCOc1c(O)c2ccc(OCC(=O)O)cc2oc1=O.
What is the InChIKey of 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid?
The InChIKey is KBLDWAFYRKAIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O7/c1-9(2)5-6-21-15-14(19)11-4-3-10(22-8-13(17)18)7-12(11)23-16(15)20/h3-5,7,19H,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid?
2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid has a molecular weight of 320.30 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid is sourced from PubChem (CID 54696733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).