4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid

C17H23NO3 — CID 86606475

IUPAC4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C=NOCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H23NO3/c1-16(2)8-10-17(11-9-16,15(19)20)13-18-21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20)
InChIKeyFCUBFROSEPAHPL-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.86
Rot. Bonds5

About 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid

4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid (PubChem CID 86606475) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
PubChem CID86606475
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
SMILESCC1(C)CCC(C=NOCc2ccccc2)(C(=O)O)CC1
InChIInChI=1S/C17H23NO3/c1-16(2)8-10-17(11-9-16,15(19)20)13-18-21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20)
InChIKeyFCUBFROSEPAHPL-UHFFFAOYSA-N
XLogP3.86
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid (CID 86606475) is 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid is CC1(C)CCC(C=NOCc2ccccc2)(C(=O)O)CC1.
What is the InChIKey of 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is FCUBFROSEPAHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-16(2)8-10-17(11-9-16,15(19)20)13-18-21-12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H,19,20).
What are the key properties of 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86606475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).