3-(2-methylpropanoyl)cyclohepta[b]furan-2-one

C13H12O3 — CID 71420589

IUPAC3-(2-methylpropanoyl)cyclohepta[b]furan-2-one
SMILESCC(C)C(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C13H12O3/c1-8(2)12(14)11-9-6-4-3-5-7-10(9)16-13(11)15/h3-8H,1-2H3
InChIKeyVUMKPHHJOTXYAD-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.58
Rot. Bonds2

About 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one

3-(2-methylpropanoyl)cyclohepta[b]furan-2-one (PubChem CID 71420589) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one.

Molecular Properties

Compound Name3-(2-methylpropanoyl)cyclohepta[b]furan-2-one
PubChem CID71420589
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name3-(2-methylpropanoyl)cyclohepta[b]furan-2-one
SMILESCC(C)C(=O)c1c2cccccc-2oc1=O
InChIInChI=1S/C13H12O3/c1-8(2)12(14)11-9-6-4-3-5-7-10(9)16-13(11)15/h3-8H,1-2H3
InChIKeyVUMKPHHJOTXYAD-UHFFFAOYSA-N
XLogP2.58
TPSA47.28 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 ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one?
The IUPAC name of 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one (CID 71420589) is 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one.
What is the SMILES notation for 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one?
The canonical SMILES for 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one is CC(C)C(=O)c1c2cccccc-2oc1=O.
What is the InChIKey of 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one?
The InChIKey is VUMKPHHJOTXYAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c1-8(2)12(14)11-9-6-4-3-5-7-10(9)16-13(11)15/h3-8H,1-2H3.
What are the key properties of 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one?
3-(2-methylpropanoyl)cyclohepta[b]furan-2-one has a molecular weight of 216.24 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropanoyl)cyclohepta[b]furan-2-one is sourced from PubChem (CID 71420589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).