cyclopentane-1,1,2,2,4,4-hexacarboxylic acid

C11H10O12 — CID 101297823

IUPACcyclopentane-1,1,2,2,4,4-hexacarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C11H10O12/c12-3(13)9(4(14)15)1-10(5(16)17,6(18)19)11(2-9,7(20)21)8(22)23/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyPEAGLPFTQVECDC-UHFFFAOYSA-N
MW334.19 g/mol
LogP-1.75
Rot. Bonds6

About cyclopentane-1,1,2,2,4,4-hexacarboxylic acid

cyclopentane-1,1,2,2,4,4-hexacarboxylic acid (PubChem CID 101297823) has the molecular formula C11H10O12 and a molecular weight of 334.19 g/mol. Its IUPAC name is cyclopentane-1,1,2,2,4,4-hexacarboxylic acid.

Molecular Properties

Compound Namecyclopentane-1,1,2,2,4,4-hexacarboxylic acid
PubChem CID101297823
Molecular FormulaC11H10O12
Molecular Weight334.19 g/mol
Exact Mass334.02
IUPAC Namecyclopentane-1,1,2,2,4,4-hexacarboxylic acid
SMILESO=C(O)C1(C(=O)O)CC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1
InChIInChI=1S/C11H10O12/c12-3(13)9(4(14)15)1-10(5(16)17,6(18)19)11(2-9,7(20)21)8(22)23/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyPEAGLPFTQVECDC-UHFFFAOYSA-N
XLogP-1.75
TPSA223.80 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.19
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopentane-1,1,2,2,4,4-hexacarboxylic acid?
The IUPAC name of cyclopentane-1,1,2,2,4,4-hexacarboxylic acid (CID 101297823) is cyclopentane-1,1,2,2,4,4-hexacarboxylic acid.
What is the SMILES notation for cyclopentane-1,1,2,2,4,4-hexacarboxylic acid?
The canonical SMILES for cyclopentane-1,1,2,2,4,4-hexacarboxylic acid is O=C(O)C1(C(=O)O)CC(C(=O)O)(C(=O)O)C(C(=O)O)(C(=O)O)C1.
What is the InChIKey of cyclopentane-1,1,2,2,4,4-hexacarboxylic acid?
The InChIKey is PEAGLPFTQVECDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O12/c12-3(13)9(4(14)15)1-10(5(16)17,6(18)19)11(2-9,7(20)21)8(22)23/h1-2H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of cyclopentane-1,1,2,2,4,4-hexacarboxylic acid?
cyclopentane-1,1,2,2,4,4-hexacarboxylic acid has a molecular weight of 334.19 g/mol, XLogP of -1.75, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,1,2,2,4,4-hexacarboxylic acid is sourced from PubChem (CID 101297823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).