cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine

C19H38N2O4 — CID 6452715

IUPACcyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine
SMILESNCCCCCCCCCCCN.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H26N2.C8H12O4/c12-10-8-6-4-2-1-3-5-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h1-13H2;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyINVIGRMXYCVFIK-UHFFFAOYSA-N
MW358.52 g/mol
LogP3.38
Rot. Bonds12

About cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine

cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine (PubChem CID 6452715) has the molecular formula C19H38N2O4 and a molecular weight of 358.52 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine
PubChem CID6452715
Molecular FormulaC19H38N2O4
Molecular Weight358.52 g/mol
Exact Mass358.28
IUPAC Namecyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine
SMILESNCCCCCCCCCCCN.O=C(O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C11H26N2.C8H12O4/c12-10-8-6-4-2-1-3-5-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h1-13H2;5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyINVIGRMXYCVFIK-UHFFFAOYSA-N
XLogP3.38
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.52
LogP ≤ 53.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine (CID 6452715) is cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine is NCCCCCCCCCCCN.O=C(O)C1CCC(C(=O)O)CC1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine?
The InChIKey is INVIGRMXYCVFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2.C8H12O4/c12-10-8-6-4-2-1-3-5-7-9-11-13;9-7(10)5-1-2-6(4-3-5)8(11)12/h1-13H2;5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine?
cyclohexane-1,4-dicarboxylic acid;undecane-1,11-diamine has a molecular weight of 358.52 g/mol, XLogP of 3.38, 12 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;undecane-1,11-diamine is sourced from PubChem (CID 6452715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).