4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

C15H21NO4 — CID 150055331

IUPAC4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(NC2CCCCC2)=C(C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-15(14(19)20)8-7-12(11(9-15)13(17)18)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMEBPFRHDAZMEJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.30
Rot. Bonds4

About 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid

4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 150055331) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID150055331
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC1(C(=O)O)C=CC(NC2CCCCC2)=C(C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-15(14(19)20)8-7-12(11(9-15)13(17)18)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)(H,19,20)
InChIKeyDMEBPFRHDAZMEJ-UHFFFAOYSA-N
XLogP2.30
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 150055331) is 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is CC1(C(=O)O)C=CC(NC2CCCCC2)=C(C(=O)O)C1.
What is the InChIKey of 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is DMEBPFRHDAZMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(14(19)20)8-7-12(11(9-15)13(17)18)16-10-5-3-2-4-6-10/h7-8,10,16H,2-6,9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid?
4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 150055331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).