3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one

C15H18O6 — CID 54696663

IUPAC3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
SMILESCCCCOc1c(O)c2c(OCCO)cccc2oc1=O
InChIInChI=1S/C15H18O6/c1-2-3-8-20-14-13(17)12-10(19-9-7-16)5-4-6-11(12)21-15(14)18/h4-6,16-17H,2-3,7-9H2,1H3
InChIKeyWSILOSVKBDEPDA-UHFFFAOYSA-N
MW294.30 g/mol
LogP2.05
Rot. Bonds7

About 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one

3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one (PubChem CID 54696663) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one.

Molecular Properties

Compound Name3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
PubChem CID54696663
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
SMILESCCCCOc1c(O)c2c(OCCO)cccc2oc1=O
InChIInChI=1S/C15H18O6/c1-2-3-8-20-14-13(17)12-10(19-9-7-16)5-4-6-11(12)21-15(14)18/h4-6,16-17H,2-3,7-9H2,1H3
InChIKeyWSILOSVKBDEPDA-UHFFFAOYSA-N
XLogP2.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 52.05
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

2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
4-hydroxy-5-(2-hydroxyethoxy)-3-pent-2-en-3-yloxychromen-2-one
CID 173205946
5-(2,3-dihydroxypropoxy)-4-hydroxy-3-octoxychromen-2-one
CID 54696723
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
4-hydroxy-5-(3-hydroxypropoxy)-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696925
3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 174466453
3-butoxy-5-[2-(1,3-dioxolan-4-yl)-2-methylpropoxy]-4-hydroxychromen-2-one
CID 87968008
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
CID 54697049
2-[4-hydroxy-3-[(E)-oct-1-enoxy]-2-oxochromen-5-yl]oxyacetic acid
CID 54697059
3-hex-3-enoxy-4,5-dihydroxychromen-2-one
CID 54735998
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
CID 174426552

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The IUPAC name of 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one (CID 54696663) is 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one.
What is the SMILES notation for 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The canonical SMILES for 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one is CCCCOc1c(O)c2c(OCCO)cccc2oc1=O.
What is the InChIKey of 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The InChIKey is WSILOSVKBDEPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O6/c1-2-3-8-20-14-13(17)12-10(19-9-7-16)5-4-6-11(12)21-15(14)18/h4-6,16-17H,2-3,7-9H2,1H3.
What are the key properties of 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one has a molecular weight of 294.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one is sourced from PubChem (CID 54696663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).