4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid

C17H23NO4 — CID 21163257

IUPAC4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid
SMILESCC1C(Nc2ccc(C(=O)O)cc2)CCC(C)(C)C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-10-13(8-9-17(2,3)14(10)16(21)22)18-12-6-4-11(5-7-12)15(19)20/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyZUESDJKHSBCBSV-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.32
Rot. Bonds4

About 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid

4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid (PubChem CID 21163257) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid
PubChem CID21163257
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid
SMILESCC1C(Nc2ccc(C(=O)O)cc2)CCC(C)(C)C1C(=O)O
InChIInChI=1S/C17H23NO4/c1-10-13(8-9-17(2,3)14(10)16(21)22)18-12-6-4-11(5-7-12)15(19)20/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyZUESDJKHSBCBSV-UHFFFAOYSA-N
XLogP3.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The IUPAC name of 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid (CID 21163257) is 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid.
What is the SMILES notation for 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The canonical SMILES for 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid is CC1C(Nc2ccc(C(=O)O)cc2)CCC(C)(C)C1C(=O)O.
What is the InChIKey of 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid?
The InChIKey is ZUESDJKHSBCBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-10-13(8-9-17(2,3)14(10)16(21)22)18-12-6-4-11(5-7-12)15(19)20/h4-7,10,13-14,18H,8-9H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid?
4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid has a molecular weight of 305.37 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid is sourced from PubChem (CID 21163257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).