4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one

C17H22O6 — CID 54697049

IUPAC4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
SMILESCC(C)CCCOc1c(O)c2cccc(OCCO)c2oc1=O
InChIInChI=1S/C17H22O6/c1-11(2)5-4-9-22-16-14(19)12-6-3-7-13(21-10-8-18)15(12)23-17(16)20/h3,6-7,11,18-19H,4-5,8-10H2,1-2H3
InChIKeyWHHBYZJEMWZOPV-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.68
Rot. Bonds8

About 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one

4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one (PubChem CID 54697049) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one.

Molecular Properties

Compound Name4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
PubChem CID54697049
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
SMILESCC(C)CCCOc1c(O)c2cccc(OCCO)c2oc1=O
InChIInChI=1S/C17H22O6/c1-11(2)5-4-9-22-16-14(19)12-6-3-7-13(21-10-8-18)15(12)23-17(16)20/h3,6-7,11,18-19H,4-5,8-10H2,1-2H3
InChIKeyWHHBYZJEMWZOPV-UHFFFAOYSA-N
XLogP2.68
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
3-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696706
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 90830522
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
CID 54696938
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
4-hydroxy-8-methoxy-3-propan-2-yloxychromen-2-one
CID 54690574
3-ethoxy-4-hydroxy-8-[1-(4-hydroxyphenyl)butoxy]chromen-2-one
CID 175239763
3-[(E)-hex-3-enoxy]-4-hydroxy-8-[(2-methylpropan-2-yl)oxy]chromen-2-one
CID 54690523
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-8-(3-hydroxypropoxy)chromen-2-one
CID 174466472
4-hydroxy-8-[(2-methylpropan-2-yl)oxy]-3-propan-2-yloxychromen-2-one
CID 54690507

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one?
The IUPAC name of 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one (CID 54697049) is 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one.
What is the SMILES notation for 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one?
The canonical SMILES for 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one is CC(C)CCCOc1c(O)c2cccc(OCCO)c2oc1=O.
What is the InChIKey of 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one?
The InChIKey is WHHBYZJEMWZOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-11(2)5-4-9-22-16-14(19)12-6-3-7-13(21-10-8-18)15(12)23-17(16)20/h3,6-7,11,18-19H,4-5,8-10H2,1-2H3.
What are the key properties of 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one?
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one has a molecular weight of 322.36 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one is sourced from PubChem (CID 54697049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).