3-propan-2-yl-2H-furan-5-one

C7H10O2 — CID 12588986

IUPAC3-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1=CC(=O)OC1
InChIInChI=1S/C7H10O2/c1-5(2)6-3-7(8)9-4-6/h3,5H,4H2,1-2H3
InChIKeyMLAALUQKFQISLX-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.13
Rot. Bonds1

About 3-propan-2-yl-2H-furan-5-one

3-propan-2-yl-2H-furan-5-one (PubChem CID 12588986) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 3-propan-2-yl-2H-furan-5-one.

Molecular Properties

Compound Name3-propan-2-yl-2H-furan-5-one
PubChem CID12588986
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name3-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1=CC(=O)OC1
InChIInChI=1S/C7H10O2/c1-5(2)6-3-7(8)9-4-6/h3,5H,4H2,1-2H3
InChIKeyMLAALUQKFQISLX-UHFFFAOYSA-N
XLogP1.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2H-furan-5-one?
The IUPAC name of 3-propan-2-yl-2H-furan-5-one (CID 12588986) is 3-propan-2-yl-2H-furan-5-one.
What is the SMILES notation for 3-propan-2-yl-2H-furan-5-one?
The canonical SMILES for 3-propan-2-yl-2H-furan-5-one is CC(C)C1=CC(=O)OC1.
What is the InChIKey of 3-propan-2-yl-2H-furan-5-one?
The InChIKey is MLAALUQKFQISLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5(2)6-3-7(8)9-4-6/h3,5H,4H2,1-2H3.
What are the key properties of 3-propan-2-yl-2H-furan-5-one?
3-propan-2-yl-2H-furan-5-one has a molecular weight of 126.15 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2H-furan-5-one is sourced from PubChem (CID 12588986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).