3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one

C13H14O3 — CID 20820559

IUPAC3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one
SMILESCC1=C(C)C(OCc2ccccc2)OC1=O
InChIInChI=1S/C13H14O3/c1-9-10(2)13(16-12(9)14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyXNTMUAMNUAHZBJ-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.42
Rot. Bonds3

About 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one

3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one (PubChem CID 20820559) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one.

Molecular Properties

Compound Name3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one
PubChem CID20820559
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one
SMILESCC1=C(C)C(OCc2ccccc2)OC1=O
InChIInChI=1S/C13H14O3/c1-9-10(2)13(16-12(9)14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3
InChIKeyXNTMUAMNUAHZBJ-UHFFFAOYSA-N
XLogP2.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one?
The IUPAC name of 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one (CID 20820559) is 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one.
What is the SMILES notation for 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one?
The canonical SMILES for 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one is CC1=C(C)C(OCc2ccccc2)OC1=O.
What is the InChIKey of 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one?
The InChIKey is XNTMUAMNUAHZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-9-10(2)13(16-12(9)14)15-8-11-6-4-3-5-7-11/h3-7,13H,8H2,1-2H3.
What are the key properties of 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one?
3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one has a molecular weight of 218.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2-phenylmethoxy-2H-furan-5-one is sourced from PubChem (CID 20820559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).