3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid

C15H28O3 — CID 106459363

IUPAC3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CCOCC(C)C)(C(=O)O)C1
InChIInChI=1S/C15H28O3/c1-4-13-6-5-7-15(10-13,14(16)17)8-9-18-11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyBORSGGBOSGYEJQ-UHFFFAOYSA-N
MW256.39 g/mol
LogP3.72
Rot. Bonds7

About 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid

3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid (PubChem CID 106459363) has the molecular formula C15H28O3 and a molecular weight of 256.39 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
PubChem CID106459363
Molecular FormulaC15H28O3
Molecular Weight256.39 g/mol
Exact Mass256.20
IUPAC Name3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid
SMILESCCC1CCCC(CCOCC(C)C)(C(=O)O)C1
InChIInChI=1S/C15H28O3/c1-4-13-6-5-7-15(10-13,14(16)17)8-9-18-11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)
InChIKeyBORSGGBOSGYEJQ-UHFFFAOYSA-N
XLogP3.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 53.72
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

3-ethyl-1-(2-methoxyethyl)cyclopentane-1-carboxylic acid
CID 65409459
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854
1-but-3-enyl-3-ethylcyclohexane-1-carboxylic acid
CID 79428476
1-(3-cyclopentyl-2-hydroxypropyl)-3-ethylcyclohexane-1-carboxylic acid
CID 103161258
1-(3-butoxy-2-hydroxypropyl)-3-ethylcyclopentane-1-carboxylic acid
CID 107264454
1-[2-(3-methylbutoxy)ethyl]cyclopentane-1-carboxylic acid
CID 62739552
4-ethyl-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
CID 65395156
3-ethyl-1-(2-thiophen-2-ylethyl)cyclohexane-1-carboxylic acid
CID 65402707
3-ethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]cyclopentane-1-carboxylic acid
CID 65408887
3-ethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
CID 165470377
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
4-ethyl-1-[2-(3-methoxypropoxy)ethyl]cyclohexane-1-carboxylic acid
CID 103184874

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid (CID 106459363) is 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid is CCC1CCCC(CCOCC(C)C)(C(=O)O)C1.
What is the InChIKey of 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is BORSGGBOSGYEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O3/c1-4-13-6-5-7-15(10-13,14(16)17)8-9-18-11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17).
What are the key properties of 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid?
3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 256.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106459363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).