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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Related Compounds

(2,2-dimethylcyclohexyl)-(5-ethylfuran-2-yl)methanone
CID 107176518
5-[[(2,2-dimethylcyclohexanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 107175730
(2,2-dimethylcyclohexyl)-(furan-2-yl)methanone
CID 107176485
(2,2-dimethylcyclopentyl)-[5-(methoxymethyl)furan-2-yl]methanone
CID 107176714
(2,2-dimethylcyclohexyl)-(2-methylphenyl)methanone
CID 107186637
(2,2-dimethylcyclohexyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 107176215
(4-tert-butylphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176238
(2,2-dimethylcyclohexyl)-(2-fluorophenyl)methanone
CID 107186732
(3,4-dimethoxyphenyl)-(2,2-dimethylcyclohexyl)methanone
CID 107176305
(5-chlorothiophen-2-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107176311
(2,2-dimethylcyclopentyl)-(7-fluoro-1-benzofuran-2-yl)methanone
CID 107187565
(1S)-2,2-dimethylcyclohexane-1-carboxamide
CID 90019535

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).