cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine

C14H28N2O4 — CID 170852197

IUPACcyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C6H16N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h5-6H,1-4H2,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3
InChIKeyXNCBDMBHMHYLEC-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.28
Rot. Bonds6

About cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine

cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine (PubChem CID 170852197) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine
PubChem CID170852197
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Namecyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine
SMILESCC(CN)CCCN.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C8H12O4.C6H16N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h5-6H,1-4H2,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3
InChIKeyXNCBDMBHMHYLEC-UHFFFAOYSA-N
XLogP1.28
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine (CID 170852197) is cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine is CC(CN)CCCN.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine?
The InChIKey is XNCBDMBHMHYLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H16N2/c9-7(10)5-1-2-6(4-3-5)8(11)12;1-6(5-8)3-2-4-7/h5-6H,1-4H2,(H,9,10)(H,11,12);6H,2-5,7-8H2,1H3.
What are the key properties of cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine?
cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine has a molecular weight of 288.39 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,4-dicarboxylic acid;2-methylpentane-1,5-diamine is sourced from PubChem (CID 170852197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).