3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one

C12H12O5 — CID 174466451

IUPAC3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
SMILESO=c1oc2ccc(OCCCO)cc2cc1O
InChIInChI=1S/C12H12O5/c13-4-1-5-16-9-2-3-11-8(6-9)7-10(14)12(15)17-11/h2-3,6-7,13-14H,1,4-5H2
InChIKeyLJHPJQGJNUKPSH-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.26
Rot. Bonds4

About 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one

3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one (PubChem CID 174466451) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one.

Molecular Properties

Compound Name3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
PubChem CID174466451
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one
SMILESO=c1oc2ccc(OCCCO)cc2cc1O
InChIInChI=1S/C12H12O5/c13-4-1-5-16-9-2-3-11-8(6-9)7-10(14)12(15)17-11/h2-3,6-7,13-14H,1,4-5H2
InChIKeyLJHPJQGJNUKPSH-UHFFFAOYSA-N
XLogP1.26
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The IUPAC name of 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one (CID 174466451) is 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one.
What is the SMILES notation for 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The canonical SMILES for 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one is O=c1oc2ccc(OCCCO)cc2cc1O.
What is the InChIKey of 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
The InChIKey is LJHPJQGJNUKPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c13-4-1-5-16-9-2-3-11-8(6-9)7-10(14)12(15)17-11/h2-3,6-7,13-14H,1,4-5H2.
What are the key properties of 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one?
3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one has a molecular weight of 236.22 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-6-(3-hydroxypropoxy)chromen-2-one is sourced from PubChem (CID 174466451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).