4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid

C11H18O5 — CID 70836224

IUPAC4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid
SMILESCCOC(O)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O5/c1-2-16-11(15)9(12)7-3-5-8(6-4-7)10(13)14/h7-8,11,15H,2-6H2,1H3,(H,13,14)
InChIKeyNWSJZSXSCUCKQN-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.80
Rot. Bonds5

About 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid

4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid (PubChem CID 70836224) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid
PubChem CID70836224
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid
SMILESCCOC(O)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H18O5/c1-2-16-11(15)9(12)7-3-5-8(6-4-7)10(13)14/h7-8,11,15H,2-6H2,1H3,(H,13,14)
InChIKeyNWSJZSXSCUCKQN-UHFFFAOYSA-N
XLogP0.80
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-yloxycyclohexane-1-carboxylic acid
CID 90797146
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
cyclohexane-1,4-dicarboxylic acid;octane
CID 174889638
2-cyclopropyl-2-ethoxy-1-(4-methylcyclohexyl)ethanone
CID 116709436
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
2-ethoxy-3,3-dimethyl-1-(4-methylcyclohexyl)butan-1-one
CID 116710014
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
ethyl 4-hydroxycyclohexane-1-carboxylate;4-hydroxycyclohexane-1-carboxylic acid
CID 161494785
4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786
4-[(3-ethoxy-2-hydroxypropyl)amino]cyclohexane-1-carboxylic acid
CID 63931576
1-(3,4-dimethylcyclohexyl)-2-ethoxybutan-1-one
CID 116707440

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid (CID 70836224) is 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid is CCOC(O)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid?
The InChIKey is NWSJZSXSCUCKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-2-16-11(15)9(12)7-3-5-8(6-4-7)10(13)14/h7-8,11,15H,2-6H2,1H3,(H,13,14).
What are the key properties of 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid?
4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid has a molecular weight of 230.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethoxy-2-hydroxyacetyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70836224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).