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

C13H18O4 — CID 43477499

IUPAC2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid
SMILESCC1CCCCC1OCc1occc1C(=O)O
InChIInChI=1S/C13H18O4/c1-9-4-2-3-5-11(9)17-8-12-10(13(14)15)6-7-16-12/h6-7,9,11H,2-5,8H2,1H3,(H,14,15)
InChIKeyVQXJEVFQGKLIAR-UHFFFAOYSA-N
MW238.28 g/mol
LogP3.07
Rot. Bonds4

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

2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid (PubChem CID 43477499) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid
PubChem CID43477499
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid
SMILESCC1CCCCC1OCc1occc1C(=O)O
InChIInChI=1S/C13H18O4/c1-9-4-2-3-5-11(9)17-8-12-10(13(14)15)6-7-16-12/h6-7,9,11H,2-5,8H2,1H3,(H,14,15)
InChIKeyVQXJEVFQGKLIAR-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

2-methoxy-5-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 65339427
[(1R,2S)-2-methylcyclohexyl]oxymethylbenzene
CID 168960565
2-[(6-methylcyclohex-3-en-1-yl)methoxymethyl]furan-3-carboxylic acid
CID 43477541
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
5-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 65293886
6-[(2-methylcyclohexyl)oxymethyl]pyridine-2-carboxylic acid
CID 106903256
3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 102765387
2-[[(4-methylcyclohexyl)methylamino]methyl]furan-3-carboxylic acid
CID 103250437
2-(cyclohexyloxymethyl)furan-3-carbohydrazide
CID 63588139
2-[(3,4-dimethylcyclohexyl)oxymethyl]furan-3-carbohydrazide
CID 64740338
2-(hexoxymethyl)furan-3-carboxylic acid
CID 43477530
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid (CID 43477499) is 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid is CC1CCCCC1OCc1occc1C(=O)O.
What is the InChIKey of 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid?
The InChIKey is VQXJEVFQGKLIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-4-2-3-5-11(9)17-8-12-10(13(14)15)6-7-16-12/h6-7,9,11H,2-5,8H2,1H3,(H,14,15).
What are the key properties of 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid?
2-[(2-methylcyclohexyl)oxymethyl]furan-3-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 2-[(2-methylcyclohexyl)oxymethyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).