3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid

C16H18O7 — CID 54696897

IUPAC3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
SMILESCCCCOc1c(O)c2ccc(OCCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H18O7/c1-2-3-7-22-15-14(19)11-5-4-10(21-8-6-13(17)18)9-12(11)23-16(15)20/h4-5,9,19H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyJBLOFXABUSJIBB-UHFFFAOYSA-N
MW322.31 g/mol
LogP2.53
Rot. Bonds8

About 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid

3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid (PubChem CID 54696897) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid.

Molecular Properties

Compound Name3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
PubChem CID54696897
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid
SMILESCCCCOc1c(O)c2ccc(OCCC(=O)O)cc2oc1=O
InChIInChI=1S/C16H18O7/c1-2-3-7-22-15-14(19)11-5-4-10(21-8-6-13(17)18)9-12(11)23-16(15)20/h4-5,9,19H,2-3,6-8H2,1H3,(H,17,18)
InChIKeyJBLOFXABUSJIBB-UHFFFAOYSA-N
XLogP2.53
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 52.53
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

(7-butoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54703290
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
2-(4-hydroxy-2-oxo-3-pentoxychromen-6-yl)oxyacetic acid
CID 54696667
4-hydroxy-6-(5-hydroxy-3-oxopentoxy)-3-octoxychromen-2-one
CID 174454221
7-decoxy-3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-hydroxychromen-2-one
CID 54690482
(6-decoxy-4-hydroxy-2-oxochromen-3-yl) acetate
CID 54690561
4-hydroxy-7-(2-hydroxyethoxy)-3-octan-3-yloxychromen-2-one
CID 54696756
2-[4-hydroxy-3-(3-methylbut-2-enoxy)-2-oxochromen-7-yl]oxyacetic acid
CID 54696733
2-(3-butan-2-yloxy-4-hydroxy-2-oxochromen-7-yl)oxyacetic acid
CID 87969106
7-ethoxy-3-hex-1-enoxy-4-hydroxychromen-2-one
CID 54730071
4-hydroxy-7-(3-hydroxypropoxy)-3-prop-1-enoxychromen-2-one
CID 87969142

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid?
The IUPAC name of 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid (CID 54696897) is 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid.
What is the SMILES notation for 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid?
The canonical SMILES for 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid is CCCCOc1c(O)c2ccc(OCCC(=O)O)cc2oc1=O.
What is the InChIKey of 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid?
The InChIKey is JBLOFXABUSJIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-2-3-7-22-15-14(19)11-5-4-10(21-8-6-13(17)18)9-12(11)23-16(15)20/h4-5,9,19H,2-3,6-8H2,1H3,(H,17,18).
What are the key properties of 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid?
3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid has a molecular weight of 322.31 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-4-hydroxy-2-oxochromen-7-yl)oxypropanoic acid is sourced from PubChem (CID 54696897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).