4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one

C14H22O2 — CID 114970075

IUPAC4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one
SMILESCc1oc(C)c(C(=O)CCC(C)(C)C)c1C
InChIInChI=1S/C14H22O2/c1-9-10(2)16-11(3)13(9)12(15)7-8-14(4,5)6/h7-8H2,1-6H3
InChIKeyUPQBQXMFRLCXMH-UHFFFAOYSA-N
MW222.33 g/mol
LogP4.21
Rot. Bonds3

About 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one

4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one (PubChem CID 114970075) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one.

Molecular Properties

Compound Name4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one
PubChem CID114970075
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one
SMILESCc1oc(C)c(C(=O)CCC(C)(C)C)c1C
InChIInChI=1S/C14H22O2/c1-9-10(2)16-11(3)13(9)12(15)7-8-14(4,5)6/h7-8H2,1-6H3
InChIKeyUPQBQXMFRLCXMH-UHFFFAOYSA-N
XLogP4.21
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one?
The IUPAC name of 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one (CID 114970075) is 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one.
What is the SMILES notation for 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one?
The canonical SMILES for 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one is Cc1oc(C)c(C(=O)CCC(C)(C)C)c1C.
What is the InChIKey of 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one?
The InChIKey is UPQBQXMFRLCXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-10(2)16-11(3)13(9)12(15)7-8-14(4,5)6/h7-8H2,1-6H3.
What are the key properties of 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one?
4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one has a molecular weight of 222.33 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(2,4,5-trimethylfuran-3-yl)pentan-1-one is sourced from PubChem (CID 114970075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).