6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid

C19H24O7 — CID 174426552

IUPAC6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
SMILESCCCCOc1c(O)c2cccc(OCCCCCC(=O)O)c2oc1=O
InChIInChI=1S/C19H24O7/c1-2-3-11-25-18-16(22)13-8-7-9-14(17(13)26-19(18)23)24-12-6-4-5-10-15(20)21/h7-9,22H,2-6,10-12H2,1H3,(H,20,21)
InChIKeySILIUNWYWWIORH-UHFFFAOYSA-N
MW364.39 g/mol
LogP3.70
Rot. Bonds11

About 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid

6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid (PubChem CID 174426552) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid.

Molecular Properties

Compound Name6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
PubChem CID174426552
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid
SMILESCCCCOc1c(O)c2cccc(OCCCCCC(=O)O)c2oc1=O
InChIInChI=1S/C19H24O7/c1-2-3-11-25-18-16(22)13-8-7-9-14(17(13)26-19(18)23)24-12-6-4-5-10-15(20)21/h7-9,22H,2-6,10-12H2,1H3,(H,20,21)
InChIKeySILIUNWYWWIORH-UHFFFAOYSA-N
XLogP3.70
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 53.70
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-decoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696706
3-butoxy-8-(2,3-dihydroxypropoxy)-4-hydroxychromen-2-one
CID 54696810
4-hydroxy-8-(2-hydroxyethoxy)-3-(4-methylpentoxy)chromen-2-one
CID 54697049
2-(3-heptoxy-4-hydroxy-2-oxochromen-5-yl)oxyacetic acid
CID 54696789
2-(4-hydroxy-2-oxo-3-propan-2-yloxychromen-8-yl)oxyacetic acid
CID 54696938
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
CID 54696897
3-butoxy-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
CID 54696663
8-butoxy-2-oxochromene-3-carboxylic acid;hydrochloride
CID 170307373
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
4,5-didecoxy-3-hydroxychromen-2-one
CID 19929140
8-(3,4-dihydroxybutoxy)-4-hydroxy-3-[(E)-oct-1-enoxy]chromen-2-one
CID 54696765
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148

Frequently Asked Questions

What is the IUPAC name of 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid?
The IUPAC name of 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid (CID 174426552) is 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid.
What is the SMILES notation for 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid?
The canonical SMILES for 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid is CCCCOc1c(O)c2cccc(OCCCCCC(=O)O)c2oc1=O.
What is the InChIKey of 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid?
The InChIKey is SILIUNWYWWIORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-2-3-11-25-18-16(22)13-8-7-9-14(17(13)26-19(18)23)24-12-6-4-5-10-15(20)21/h7-9,22H,2-6,10-12H2,1H3,(H,20,21).
What are the key properties of 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid?
6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid has a molecular weight of 364.39 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-butoxy-4-hydroxy-2-oxochromen-8-yl)oxyhexanoic acid is sourced from PubChem (CID 174426552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).