5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid

C14H20O3S — CID 114196960

IUPAC5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid
SMILESCC1CCCC(COCc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H20O3S/c1-10-3-2-4-11(7-10)8-17-9-12-5-6-13(18-12)14(15)16/h5-6,10-11H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyVMQCBRRFOSWRIV-UHFFFAOYSA-N
MW268.38 g/mol
LogP3.79
Rot. Bonds5

About 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid

5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid (PubChem CID 114196960) has the molecular formula C14H20O3S and a molecular weight of 268.38 g/mol. Its IUPAC name is 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid
PubChem CID114196960
Molecular FormulaC14H20O3S
Molecular Weight268.38 g/mol
Exact Mass268.11
IUPAC Name5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid
SMILESCC1CCCC(COCc2ccc(C(=O)O)s2)C1
InChIInChI=1S/C14H20O3S/c1-10-3-2-4-11(7-10)8-17-9-12-5-6-13(18-12)14(15)16/h5-6,10-11H,2-4,7-9H2,1H3,(H,15,16)
InChIKeyVMQCBRRFOSWRIV-UHFFFAOYSA-N
XLogP3.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(propoxymethyl)thiophene-2-carboxylic acid
CID 63380315
4-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197046
4-[(3-methylcyclohexyl)methoxymethyl]aniline
CID 114197020
5-[[cyclohexyl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377803
5-[[(3R)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861568
5-[[(3S)-3-methylpiperidin-1-yl]methyl]thiophene-2-carboxylic acid
CID 51861570
5-methyl-4-[(3-methylcyclohexyl)oxymethyl]thiophene-2-carboxylic acid
CID 80730063
5-(hydroperoxymethyl)thiophene-2-carboxylic acid
CID 23563914
3-amino-2-[(3-methylcyclohexyl)methoxy]benzoic acid
CID 114197231
1-[5-(cyclohexylmethoxymethyl)thiophen-2-yl]-N-methylmethanamine
CID 107558835
5-[[(2-methoxycyclopentyl)amino]methyl]thiophene-2-carboxylic acid
CID 103248527
5-[[(1S,2R,3R,5R)-2-[(Z)-3-(3,5-dichlorophenyl)prop-1-enyl]-3,5-dihydroxycyclopentyl]methoxymethyl]thiophene-2-carboxylic acid
CID 58350081

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid (CID 114196960) is 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid is CC1CCCC(COCc2ccc(C(=O)O)s2)C1.
What is the InChIKey of 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid?
The InChIKey is VMQCBRRFOSWRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3S/c1-10-3-2-4-11(7-10)8-17-9-12-5-6-13(18-12)14(15)16/h5-6,10-11H,2-4,7-9H2,1H3,(H,15,16).
What are the key properties of 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid?
5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 114196960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).