cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid

C17H23NO3 — CID 86606484

IUPACcis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CC(C=NOCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-13-8-14(2)10-17(9-13,16(19)20)12-18-21-11-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+,17?
InChIKeyZQFXJLLLFWGWNE-VMZNBEPHSA-N
MW289.37 g/mol
LogP3.72
Rot. Bonds5

About cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid

cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid (PubChem CID 86606484) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
PubChem CID86606484
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Namecis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@H](C)CC(C=NOCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H23NO3/c1-13-8-14(2)10-17(9-13,16(19)20)12-18-21-11-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+,17?
InChIKeyZQFXJLLLFWGWNE-VMZNBEPHSA-N
XLogP3.72
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 ≤ 53.72
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 cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid (CID 86606484) is cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid is C[C@@H]1C[C@H](C)CC(C=NOCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
The InChIKey is ZQFXJLLLFWGWNE-VMZNBEPHSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-8-14(2)10-17(9-13,16(19)20)12-18-21-11-15-6-4-3-5-7-15/h3-7,12-14H,8-11H2,1-2H3,(H,19,20)/t13-,14+,17?.
What are the key properties of cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid?
cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid has a molecular weight of 289.37 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,5R)-3,5-dimethyl-1-(phenylmethoxyiminomethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 86606484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).