5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid

C14H18O4 — CID 107187699

IUPAC5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
SMILESCC1(C)CCCCC1C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H18O4/c1-14(2)8-4-3-5-9(14)12(15)10-6-7-11(18-10)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyUDENZKAKWNOYJD-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.38
Rot. Bonds3

About 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid

5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid (PubChem CID 107187699) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
PubChem CID107187699
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
SMILESCC1(C)CCCCC1C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C14H18O4/c1-14(2)8-4-3-5-9(14)12(15)10-6-7-11(18-10)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyUDENZKAKWNOYJD-UHFFFAOYSA-N
XLogP3.38
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid?
The IUPAC name of 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid (CID 107187699) is 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid?
The canonical SMILES for 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid is CC1(C)CCCCC1C(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid?
The InChIKey is UDENZKAKWNOYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(2)8-4-3-5-9(14)12(15)10-6-7-11(18-10)13(16)17/h6-7,9H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid?
5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid has a molecular weight of 250.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid is sourced from PubChem (CID 107187699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).