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

C7H10O2 — CID 558448

IUPAC2-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1C=CC(=O)O1
InChIInChI=1S/C7H10O2/c1-5(2)6-3-4-7(8)9-6/h3-6H,1-2H3
InChIKeyLWFKYUIZWLTJCA-UHFFFAOYSA-N
MW126.15 g/mol
LogP1.12
Rot. Bonds1

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

2-propan-2-yl-2H-furan-5-one (PubChem CID 558448) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 2-propan-2-yl-2H-furan-5-one.

Molecular Properties

Compound Name2-propan-2-yl-2H-furan-5-one
PubChem CID558448
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name2-propan-2-yl-2H-furan-5-one
SMILESCC(C)C1C=CC(=O)O1
InChIInChI=1S/C7H10O2/c1-5(2)6-3-4-7(8)9-6/h3-6H,1-2H3
InChIKeyLWFKYUIZWLTJCA-UHFFFAOYSA-N
XLogP1.12
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 ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-2H-furan-5-one?
The IUPAC name of 2-propan-2-yl-2H-furan-5-one (CID 558448) is 2-propan-2-yl-2H-furan-5-one.
What is the SMILES notation for 2-propan-2-yl-2H-furan-5-one?
The canonical SMILES for 2-propan-2-yl-2H-furan-5-one is CC(C)C1C=CC(=O)O1.
What is the InChIKey of 2-propan-2-yl-2H-furan-5-one?
The InChIKey is LWFKYUIZWLTJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-5(2)6-3-4-7(8)9-6/h3-6H,1-2H3.
What are the key properties of 2-propan-2-yl-2H-furan-5-one?
2-propan-2-yl-2H-furan-5-one has a molecular weight of 126.15 g/mol, XLogP of 1.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-2H-furan-5-one is sourced from PubChem (CID 558448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).