6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid

C15H20O5 — CID 154812574

IUPAC6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
SMILESCC1CCC=C(C(=O)O)C1(C)CC1=C(CO)COC1=O
InChIInChI=1S/C15H20O5/c1-9-4-3-5-12(13(17)18)15(9,2)6-11-10(7-16)8-20-14(11)19/h5,9,16H,3-4,6-8H2,1-2H3,(H,17,18)
InChIKeyNJQQRUULYCFGOY-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.67
Rot. Bonds4

About 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid

6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid (PubChem CID 154812574) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
PubChem CID154812574
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid
SMILESCC1CCC=C(C(=O)O)C1(C)CC1=C(CO)COC1=O
InChIInChI=1S/C15H20O5/c1-9-4-3-5-12(13(17)18)15(9,2)6-11-10(7-16)8-20-14(11)19/h5,9,16H,3-4,6-8H2,1-2H3,(H,17,18)
InChIKeyNJQQRUULYCFGOY-UHFFFAOYSA-N
XLogP1.67
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The IUPAC name of 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid (CID 154812574) is 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The canonical SMILES for 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid is CC1CCC=C(C(=O)O)C1(C)CC1=C(CO)COC1=O.
What is the InChIKey of 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
The InChIKey is NJQQRUULYCFGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-9-4-3-5-12(13(17)18)15(9,2)6-11-10(7-16)8-20-14(11)19/h5,9,16H,3-4,6-8H2,1-2H3,(H,17,18).
What are the key properties of 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid?
6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(hydroxymethyl)-5-oxo-2H-furan-4-yl]methyl]-5,6-dimethylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 154812574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).