7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one

C15H16O3 — CID 21311687

IUPAC7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCC#COc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C15H16O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9H,4,10H2,1-3H3
InChIKeyYWNJMRZFJOALRT-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.18
Rot. Bonds1

About 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one

7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one (PubChem CID 21311687) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one.

Molecular Properties

Compound Name7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
PubChem CID21311687
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one
SMILESCCC#COc1ccc2c(c1)OC(C)(C)CC2=O
InChIInChI=1S/C15H16O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9H,4,10H2,1-3H3
InChIKeyYWNJMRZFJOALRT-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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7-[(3-bromophenyl)methoxy]-2,2-dimethyl-3H-chromen-4-one
CID 127042315
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Frequently Asked Questions

What is the IUPAC name of 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one?
The IUPAC name of 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one (CID 21311687) is 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one.
What is the SMILES notation for 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one?
The canonical SMILES for 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one is CCC#COc1ccc2c(c1)OC(C)(C)CC2=O.
What is the InChIKey of 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one?
The InChIKey is YWNJMRZFJOALRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O3/c1-4-5-8-17-11-6-7-12-13(16)10-15(2,3)18-14(12)9-11/h6-7,9H,4,10H2,1-3H3.
What are the key properties of 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one?
7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one has a molecular weight of 244.29 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-1-ynoxy-2,2-dimethyl-3H-chromen-4-one is sourced from PubChem (CID 21311687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).