cyclohexane-1,1-dicarboxylic acid;hexanedioic acid

C14H22O8 — CID 161480417

IUPACcyclohexane-1,1-dicarboxylic acid;hexanedioic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H12O4.C6H10O4/c9-6(10)8(7(11)12)4-2-1-3-5-8;7-5(8)3-1-2-4-6(9)10/h1-5H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyWEGZQRUOTRQYPK-UHFFFAOYSA-N
MW318.32 g/mol
LogP1.82
Rot. Bonds7

About cyclohexane-1,1-dicarboxylic acid;hexanedioic acid

cyclohexane-1,1-dicarboxylic acid;hexanedioic acid (PubChem CID 161480417) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is cyclohexane-1,1-dicarboxylic acid;hexanedioic acid.

Molecular Properties

Compound Namecyclohexane-1,1-dicarboxylic acid;hexanedioic acid
PubChem CID161480417
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Namecyclohexane-1,1-dicarboxylic acid;hexanedioic acid
SMILESO=C(O)C1(C(=O)O)CCCCC1.O=C(O)CCCCC(=O)O
InChIInChI=1S/C8H12O4.C6H10O4/c9-6(10)8(7(11)12)4-2-1-3-5-8;7-5(8)3-1-2-4-6(9)10/h1-5H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10)
InChIKeyWEGZQRUOTRQYPK-UHFFFAOYSA-N
XLogP1.82
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cyclooctane-1,1-dicarboxylic acid
CID 18521139
cyclohexane-1,1-dicarboxylic acid
CID 70539849
cyclotritriacontane-1,1,12,12,23,23-hexacarboxylic acid
CID 132573281
cadmium;cyclohexane-1,1-dicarboxylic acid
CID 175391690
alumane;cyclohexane-1,1-dicarboxylic acid
CID 175587551
cyclohexane-1,1-dicarboxylic acid;zinc
CID 134612672
cyclohexane;cyclohexane-1,1-dicarboxylic acid;methanol
CID 67028840
hexanedioic acid;tris([1-(hydroxymethyl)cyclodecyl]methanol)
CID 175890022
cyclopentane-1,1-dicarboxylic acid;dihydrobromide
CID 90449229
1-(9-carboxynonyl)cycloundecane-1-carboxylic acid
CID 66641441
14-[1-(13-carboxytridecyl)cyclohexyl]tetradecanoic acid
CID 54174262
1-(3-carboxypropyl)cyclodecane-1-carboxylic acid
CID 66632824

Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,1-dicarboxylic acid;hexanedioic acid?
The IUPAC name of cyclohexane-1,1-dicarboxylic acid;hexanedioic acid (CID 161480417) is cyclohexane-1,1-dicarboxylic acid;hexanedioic acid.
What is the SMILES notation for cyclohexane-1,1-dicarboxylic acid;hexanedioic acid?
The canonical SMILES for cyclohexane-1,1-dicarboxylic acid;hexanedioic acid is O=C(O)C1(C(=O)O)CCCCC1.O=C(O)CCCCC(=O)O.
What is the InChIKey of cyclohexane-1,1-dicarboxylic acid;hexanedioic acid?
The InChIKey is WEGZQRUOTRQYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4.C6H10O4/c9-6(10)8(7(11)12)4-2-1-3-5-8;7-5(8)3-1-2-4-6(9)10/h1-5H2,(H,9,10)(H,11,12);1-4H2,(H,7,8)(H,9,10).
What are the key properties of cyclohexane-1,1-dicarboxylic acid;hexanedioic acid?
cyclohexane-1,1-dicarboxylic acid;hexanedioic acid has a molecular weight of 318.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,1-dicarboxylic acid;hexanedioic acid is sourced from PubChem (CID 161480417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).