7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one

C13H12O3 — CID 177254635

IUPAC7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one
SMILESC#CC(C)Oc1ccc2c(c1)OC(=O)CC2
InChIInChI=1S/C13H12O3/c1-3-9(2)15-11-6-4-10-5-7-13(14)16-12(10)8-11/h1,4,6,8-9H,5,7H2,2H3
InChIKeyIFZLGLAXNCUGLM-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.94
Rot. Bonds2

About 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one

7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one (PubChem CID 177254635) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one
PubChem CID177254635
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one
SMILESC#CC(C)Oc1ccc2c(c1)OC(=O)CC2
InChIInChI=1S/C13H12O3/c1-3-9(2)15-11-6-4-10-5-7-13(14)16-12(10)8-11/h1,4,6,8-9H,5,7H2,2H3
InChIKeyIFZLGLAXNCUGLM-UHFFFAOYSA-N
XLogP1.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one?
The IUPAC name of 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one (CID 177254635) is 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one.
What is the SMILES notation for 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one?
The canonical SMILES for 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one is C#CC(C)Oc1ccc2c(c1)OC(=O)CC2.
What is the InChIKey of 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one?
The InChIKey is IFZLGLAXNCUGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-3-9(2)15-11-6-4-10-5-7-13(14)16-12(10)8-11/h1,4,6,8-9H,5,7H2,2H3.
What are the key properties of 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one?
7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one has a molecular weight of 216.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-but-3-yn-2-yloxy-3,4-dihydrochromen-2-one is sourced from PubChem (CID 177254635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).