4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid

C14H23NO4 — CID 152614197

IUPAC4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC(NC2CCCCC2)CC1
InChIInChI=1S/C14H23NO4/c16-12(17)14(13(18)19)8-6-11(7-9-14)15-10-4-2-1-3-5-10/h10-11,15H,1-9H2,(H,16,17)(H,18,19)
InChIKeyZADVAQCOUHUMJO-UHFFFAOYSA-N
MW269.34 g/mol
LogP2.01
Rot. Bonds4

About 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid

4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid (PubChem CID 152614197) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid
PubChem CID152614197
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC(NC2CCCCC2)CC1
InChIInChI=1S/C14H23NO4/c16-12(17)14(13(18)19)8-6-11(7-9-14)15-10-4-2-1-3-5-10/h10-11,15H,1-9H2,(H,16,17)(H,18,19)
InChIKeyZADVAQCOUHUMJO-UHFFFAOYSA-N
XLogP2.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4'-Iminodicyclohexanecarboxylic acid
CID 90478385
4-amino-1,1-Cyclohexanedicarboxylic acid
CID 19107672
4-(Butylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 56977310
4-(Butylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57114084
4-(Hexylamino)-1-(4-pentylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57162338
4-(Hexylamino)-1-(4-propylcyclohexyl)cyclohexane-1-carboxylic acid
CID 57206929
4-(3,3-Dimethylbutylamino)cyclohexane-1-carboxylic acid
CID 57632614
1-Methyl-4-(methylamino)cyclohexane-1-carboxylic acid
CID 59398247
4-(Cyclohexylamino)cyclohexane-1-carboxylic acid
CID 60810015
4-(6-Carboxyhexylamino)cyclohexane-1-carboxylic acid
CID 69472017
1-Methyl-4-(methylamino)cyclohexane-1-carboxylic acid;hydrochloride
CID 118561356
4-[(2-Methylpropan-2-yl)oxycarbonylamino]cyclohexane-1,1-dicarboxylic acid
CID 140043615

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid?
The IUPAC name of 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid (CID 152614197) is 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid.
What is the SMILES notation for 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid?
The canonical SMILES for 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC(NC2CCCCC2)CC1.
What is the InChIKey of 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid?
The InChIKey is ZADVAQCOUHUMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO4/c16-12(17)14(13(18)19)8-6-11(7-9-14)15-10-4-2-1-3-5-10/h10-11,15H,1-9H2,(H,16,17)(H,18,19).
What are the key properties of 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid?
4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)cyclohexane-1,1-dicarboxylic acid is sourced from PubChem (CID 152614197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).