4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid

C13H24O3 — CID 81021215

IUPAC4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCOCC1CC(CC)CCC1C(=O)O
InChIInChI=1S/C13H24O3/c1-3-7-16-9-11-8-10(4-2)5-6-12(11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyQKGILVCXOQITBF-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.94
Rot. Bonds6

About 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid

4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid (PubChem CID 81021215) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid
PubChem CID81021215
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid
SMILESCCCOCC1CC(CC)CCC1C(=O)O
InChIInChI=1S/C13H24O3/c1-3-7-16-9-11-8-10(4-2)5-6-12(11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15)
InChIKeyQKGILVCXOQITBF-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-2-propoxycyclohexane-1-carboxylic acid
CID 114988153
2-(cyclohexylmethyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81021047
N-[[4-ethyl-2-(propoxymethyl)cyclohexyl]methyl]propan-1-amine
CID 81029863
4-ethyl-2-(3-ethylsulfonylpropyl)cyclohexane-1-carboxylic acid
CID 81021131
2-(propoxymethyl)-4-propylcyclohexan-1-amine
CID 81013169
4-ethyl-1-(3-propoxypropanoyl)piperidine-2-carboxylic acid
CID 114427347
2-[(2,6-difluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 114935138
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexane-1-carboxylic acid
CID 103540460
2-(2-methylpropyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020731
2-(3-ethoxypropyl)cyclobutane-1-carboxylic acid
CID 81009121
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
4-ethyl-2-[ethyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 63066878

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid (CID 81021215) is 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid is CCCOCC1CC(CC)CCC1C(=O)O.
What is the InChIKey of 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid?
The InChIKey is QKGILVCXOQITBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-7-16-9-11-8-10(4-2)5-6-12(11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15).
What are the key properties of 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid?
4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(propoxymethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).