5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one

C7H10O3 — CID 21188194

IUPAC5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one
SMILESCC1=C(CO)OC(=O)C1C
InChIInChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h5,8H,3H2,1-2H3
InChIKeyLMCYOUOVEVVQSR-UHFFFAOYSA-N
MW142.15 g/mol
LogP0.45
Rot. Bonds1

About 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one

5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one (PubChem CID 21188194) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one
PubChem CID21188194
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one
SMILESCC1=C(CO)OC(=O)C1C
InChIInChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h5,8H,3H2,1-2H3
InChIKeyLMCYOUOVEVVQSR-UHFFFAOYSA-N
XLogP0.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one?
The IUPAC name of 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one (CID 21188194) is 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one?
The canonical SMILES for 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one is CC1=C(CO)OC(=O)C1C.
What is the InChIKey of 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one?
The InChIKey is LMCYOUOVEVVQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c1-4-5(2)7(9)10-6(4)3-8/h5,8H,3H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one?
5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one has a molecular weight of 142.15 g/mol, XLogP of 0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-3,4-dimethyl-3H-furan-2-one is sourced from PubChem (CID 21188194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).