2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one

C13H20O3 — CID 86190779

IUPAC2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one
SMILESCC1=C(OC2(C)CCCCC2)C(=O)C(C)O1
InChIInChI=1S/C13H20O3/c1-9-11(14)12(10(2)15-9)16-13(3)7-5-4-6-8-13/h9H,4-8H2,1-3H3
InChIKeyZLQTVIKPRRZAFN-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.95
Rot. Bonds2

About 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one

2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one (PubChem CID 86190779) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one.

Molecular Properties

Compound Name2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one
PubChem CID86190779
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one
SMILESCC1=C(OC2(C)CCCCC2)C(=O)C(C)O1
InChIInChI=1S/C13H20O3/c1-9-11(14)12(10(2)15-9)16-13(3)7-5-4-6-8-13/h9H,4-8H2,1-3H3
InChIKeyZLQTVIKPRRZAFN-UHFFFAOYSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,5-dimethyl-4-oxofuran-3-yl) ethyl carbonate
CID 14297379
(2,5-dimethyl-4-oxofuran-3-yl) methyliodanuidyl carbonate
CID 163522723
2,5-dimethyl-4-(2-propoxyethoxy)furan-3-one
CID 118248588
1-methyl-1-phenoxycycloheptane
CID 101026780
3-iodo-2-methyl-1,5-dioxaspiro[5.5]undec-2-en-4-one
CID 15001686
(3S)-3-hydroxy-4-methyl-2-oxaspiro[4.5]decan-1-one
CID 143291862
(1-methylcyclopentyl) N-(2-methyl-4-oxooxetan-3-yl)carbamate
CID 123318865
3-methyl-4-oxa-1-azaspiro[5.5]undecan-5-one
CID 22689088
1-methoxy-1-methylcyclodecane
CID 23154687
1-methoxy-1-methylcyclononane
CID 123479365
3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
4,6-dimethylpyran-2,5-dione
CID 142846765

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one?
The IUPAC name of 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one (CID 86190779) is 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one.
What is the SMILES notation for 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one?
The canonical SMILES for 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one is CC1=C(OC2(C)CCCCC2)C(=O)C(C)O1.
What is the InChIKey of 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one?
The InChIKey is ZLQTVIKPRRZAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-9-11(14)12(10(2)15-9)16-13(3)7-5-4-6-8-13/h9H,4-8H2,1-3H3.
What are the key properties of 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one?
2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one has a molecular weight of 224.30 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-4-(1-methylcyclohexyl)oxyfuran-3-one is sourced from PubChem (CID 86190779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).