3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one

C15H18O5 — CID 174466453

IUPAC3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
SMILESCCC(C)c1c(O)c2c(OCCO)cccc2oc1=O
InChIInChI=1S/C15H18O5/c1-3-9(2)12-14(17)13-10(19-8-7-16)5-4-6-11(13)20-15(12)18/h4-6,9,16-17H,3,7-8H2,1-2H3
InChIKeyZAHFMFMRNYCVJB-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.38
Rot. Bonds5

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

3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one (PubChem CID 174466453) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one.

Molecular Properties

Compound Name3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
PubChem CID174466453
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one
SMILESCCC(C)c1c(O)c2c(OCCO)cccc2oc1=O
InChIInChI=1S/C15H18O5/c1-3-9(2)12-14(17)13-10(19-8-7-16)5-4-6-11(13)20-15(12)18/h4-6,9,16-17H,3,7-8H2,1-2H3
InChIKeyZAHFMFMRNYCVJB-UHFFFAOYSA-N
XLogP2.38
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The IUPAC name of 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one (CID 174466453) is 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one.
What is the SMILES notation for 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The canonical SMILES for 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one is CCC(C)c1c(O)c2c(OCCO)cccc2oc1=O.
What is the InChIKey of 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
The InChIKey is ZAHFMFMRNYCVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-3-9(2)12-14(17)13-10(19-8-7-16)5-4-6-11(13)20-15(12)18/h4-6,9,16-17H,3,7-8H2,1-2H3.
What are the key properties of 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one?
3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one has a molecular weight of 278.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4-hydroxy-5-(2-hydroxyethoxy)chromen-2-one is sourced from PubChem (CID 174466453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).