cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride

C20H22Cl2O8 — CID 70542145

IUPACcyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C8H12O4.2ClH/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-6H,(H,13,14)(H,15,16);5-6H,1-4H2,(H,9,10)(H,11,12);2*1H
InChIKeyLPIZRLPUBHAMOO-UHFFFAOYSA-N
MW461.29 g/mol
LogP4.04
Rot. Bonds4

About cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride

cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride (PubChem CID 70542145) has the molecular formula C20H22Cl2O8 and a molecular weight of 461.29 g/mol. Its IUPAC name is cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Namecyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
PubChem CID70542145
Molecular FormulaC20H22Cl2O8
Molecular Weight461.29 g/mol
Exact Mass460.07
IUPAC Namecyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride
SMILESCl.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1
InChIInChI=1S/C12H8O4.C8H12O4.2ClH/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-6H,(H,13,14)(H,15,16);5-6H,1-4H2,(H,9,10)(H,11,12);2*1H
InChIKeyLPIZRLPUBHAMOO-UHFFFAOYSA-N
XLogP4.04
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.29
LogP ≤ 54.04
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;naphthalene-2,6-dicarboxylic acid;dihydrochloride?
The IUPAC name of cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride (CID 70542145) is cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride?
The canonical SMILES for cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride is Cl.Cl.O=C(O)C1CCC(C(=O)O)CC1.O=C(O)c1ccc2cc(C(=O)O)ccc2c1.
What is the InChIKey of cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride?
The InChIKey is LPIZRLPUBHAMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8O4.C8H12O4.2ClH/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9;9-7(10)5-1-2-6(4-3-5)8(11)12;;/h1-6H,(H,13,14)(H,15,16);5-6H,1-4H2,(H,9,10)(H,11,12);2*1H.
What are the key properties of cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride?
cyclohexane-1,4-dicarboxylic acid;naphthalene-2,6-dicarboxylic acid;dihydrochloride has a molecular weight of 461.29 g/mol, XLogP of 4.04, 4 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;naphthalene-2,6-dicarboxylic acid;dihydrochloride is sourced from PubChem (CID 70542145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).