5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid

C13H18O4 — CID 114340758

IUPAC5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid
SMILESCC1(C)CCC(Oc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C13H18O4/c1-13(2)7-5-9(6-8-13)16-11-4-3-10(17-11)12(14)15/h3-4,9H,5-8H2,1-2H3,(H,14,15)
InChIKeyJYBYHPLFRFOPQU-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.33
Rot. Bonds3

About 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid

5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid (PubChem CID 114340758) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid
PubChem CID114340758
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid
SMILESCC1(C)CCC(Oc2ccc(C(=O)O)o2)CC1
InChIInChI=1S/C13H18O4/c1-13(2)7-5-9(6-8-13)16-11-4-3-10(17-11)12(14)15/h3-4,9H,5-8H2,1-2H3,(H,14,15)
InChIKeyJYBYHPLFRFOPQU-UHFFFAOYSA-N
XLogP3.33
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methylcyclohexyl)oxyfuran-2-carboxylic acid
CID 62205646
6-(4,4-dimethylcyclohexyl)oxypyridine-2-carboxylic acid
CID 114340733
5-amino-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341713
2-amino-5-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114341710
2-(4,4-dimethylcyclohexyl)oxy-1,3-benzoxazole-6-carboxylic acid
CID 114340769
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744
4-(4,4-dimethylcyclohexyl)oxy-2,6-dimethylpyridine-3-carboxylic acid
CID 114342617
5-(2,2-dimethylcyclohexanecarbonyl)furan-2-carboxylic acid
CID 107187699
5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]furan-2-carboxylic acid
CID 104560434
5-(cyclohex-2-en-1-ylmethoxy)furan-2-carboxylic acid
CID 151251955
5-(cyclopropylmethyl)furan-2-carboxylic acid
CID 83815892
5-[(1-methylpiperidin-2-yl)methoxy]furan-2-carboxylic acid
CID 65472829

Frequently Asked Questions

What is the IUPAC name of 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid?
The IUPAC name of 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid (CID 114340758) is 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid.
What is the SMILES notation for 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid?
The canonical SMILES for 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid is CC1(C)CCC(Oc2ccc(C(=O)O)o2)CC1.
What is the InChIKey of 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid?
The InChIKey is JYBYHPLFRFOPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-13(2)7-5-9(6-8-13)16-11-4-3-10(17-11)12(14)15/h3-4,9H,5-8H2,1-2H3,(H,14,15).
What are the key properties of 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid?
5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethylcyclohexyl)oxyfuran-2-carboxylic acid is sourced from PubChem (CID 114340758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).