3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one

C15H20O4 — CID 19850883

IUPAC3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCCCOC1C(=O)c2cccc(O)c2OC1(C)C
InChIInChI=1S/C15H20O4/c1-4-5-9-18-14-12(17)10-7-6-8-11(16)13(10)19-15(14,2)3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyNFAUVMNOWXNZFZ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.93
Rot. Bonds4

About 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one

3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one (PubChem CID 19850883) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
PubChem CID19850883
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCCCOC1C(=O)c2cccc(O)c2OC1(C)C
InChIInChI=1S/C15H20O4/c1-4-5-9-18-14-12(17)10-7-6-8-11(16)13(10)19-15(14,2)3/h6-8,14,16H,4-5,9H2,1-3H3
InChIKeyNFAUVMNOWXNZFZ-UHFFFAOYSA-N
XLogP2.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one (CID 19850883) is 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one is CCCCOC1C(=O)c2cccc(O)c2OC1(C)C.
What is the InChIKey of 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is NFAUVMNOWXNZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-9-18-14-12(17)10-7-6-8-11(16)13(10)19-15(14,2)3/h6-8,14,16H,4-5,9H2,1-3H3.
What are the key properties of 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one?
3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 264.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-8-hydroxy-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 19850883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).