1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid

C13H24O3 — CID 65390385

IUPAC1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCOCCC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C13H24O3/c1-4-16-10-9-13(11(14)15)7-5-12(2,3)6-8-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyVCOQRJWETYBRCT-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.08
Rot. Bonds5

About 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid

1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 65390385) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID65390385
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCOCCC1(C(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C13H24O3/c1-4-16-10-9-13(11(14)15)7-5-12(2,3)6-8-13/h4-10H2,1-3H3,(H,14,15)
InChIKeyVCOQRJWETYBRCT-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.08
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

Hexacyclonate Sodium
CID 23675742
4-Tert-butylcyclohexane-1-carboxylic acid
CID 136759
IG 10
CID 68890
(1r,4r)-4-Tert-butyl-1-methylcyclohexane-1-carboxylic acid
CID 826079
1,4-Dimethylcyclohexane-1-carboxylic acid
CID 12382528
Methyl 4-(hydroxymethyl)bicyclo[2.2.2]octane-1-carboxylate
CID 46864123
1-(Carboxymethyl)-4-methylcyclohexanecarboxylic acid
CID 232060
4-(Ethoxycarbonyl)bicyclo[2.2.2]octane-1-carboxylic acid
CID 301132
US11365192, Example 34-2
CID 154931182
cyclohexanecarboxylic acid, 1-(2-hydroxyethyl)-, sodium salt
CID 23681625
Cyclohexanecarboxylic acid, 1-(2-hydroxypropyl)-, sodium salt
CID 23681626
4-(2-Methylbutan-2-yl)cyclohexane-1-carboxylic acid
CID 13150786

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid (CID 65390385) is 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid is CCOCCC1(C(=O)O)CCC(C)(C)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is VCOQRJWETYBRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-16-10-9-13(11(14)15)7-5-12(2,3)6-8-13/h4-10H2,1-3H3,(H,14,15).
What are the key properties of 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid?
1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 228.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 65390385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).