3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid

C13H18O4 — CID 43153163

IUPAC3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid
SMILESCC1CCCC(OCc2ccoc2C(=O)O)C1
InChIInChI=1S/C13H18O4/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h5-6,9,11H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyYBEOBMSWRAATLH-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.07
Rot. Bonds4

About 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid

3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid (PubChem CID 43153163) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid
PubChem CID43153163
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid
SMILESCC1CCCC(OCc2ccoc2C(=O)O)C1
InChIInChI=1S/C13H18O4/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h5-6,9,11H,2-4,7-8H2,1H3,(H,14,15)
InChIKeyYBEOBMSWRAATLH-UHFFFAOYSA-N
XLogP3.07
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexyloxymethyl)furan-2-carboxylic acid
CID 43153123
N-[[3-[(3-methylcyclohexyl)oxymethyl]furan-2-yl]methyl]ethanamine
CID 62456091
N-methyl-1-[3-[(3-methylcyclohexyl)oxymethyl]furan-2-yl]methanamine
CID 55077959
5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
CID 80730063
methyl 3-[[(3-methylcyclohexyl)amino]methyl]furan-2-carboxylate
CID 43775479
[5-[(3-methylcyclohexyl)oxymethyl]furan-2-yl]methanamine
CID 62455722
3-[(cyclopentyloxyamino)methyl]furan-2-carboxylic acid
CID 103262102
1-(furan-2-yl)-2-(3-methylcyclohexyl)oxyethanone
CID 43800878
3-(ethoxymethyl)furan-2-carboxylic acid
CID 43153128
3-(heptoxymethyl)furan-2-carboxylic acid
CID 43153152
methyl 3-bromo-4-[(3-methylcyclohexyl)oxymethyl]benzoate
CID 102765436
5-[(3-methylcyclohexyl)oxymethyl]furan-2-carbohydrazide
CID 55213213

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid (CID 43153163) is 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid is CC1CCCC(OCc2ccoc2C(=O)O)C1.
What is the InChIKey of 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid?
The InChIKey is YBEOBMSWRAATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-3-2-4-11(7-9)17-8-10-5-6-16-12(10)13(14)15/h5-6,9,11H,2-4,7-8H2,1H3,(H,14,15).
What are the key properties of 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid?
3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid has a molecular weight of 238.28 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methylcyclohexyl)oxymethyl]furan-2-carboxylic acid is sourced from PubChem (CID 43153163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).