2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid

C16H18O7 — CID 22214571

IUPAC2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C(C(=O)OC(=O)C2CC(=C)CC2C(=O)O)C1
InChIInChI=1S/C16H18O7/c1-7-3-9(13(17)18)11(5-7)15(21)23-16(22)12-6-8(2)4-10(12)14(19)20/h9-12H,1-6H2,(H,17,18)(H,19,20)
InChIKeyCRFFCYDCIPXMCK-UHFFFAOYSA-N
MW322.31 g/mol
LogP1.39
Rot. Bonds4

About 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid

2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid (PubChem CID 22214571) has the molecular formula C16H18O7 and a molecular weight of 322.31 g/mol. Its IUPAC name is 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
PubChem CID22214571
Molecular FormulaC16H18O7
Molecular Weight322.31 g/mol
Exact Mass322.11
IUPAC Name2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid
SMILESC=C1CC(C(=O)O)C(C(=O)OC(=O)C2CC(=C)CC2C(=O)O)C1
InChIInChI=1S/C16H18O7/c1-7-3-9(13(17)18)11(5-7)15(21)23-16(22)12-6-8(2)4-10(12)14(19)20/h9-12H,1-6H2,(H,17,18)(H,19,20)
InChIKeyCRFFCYDCIPXMCK-UHFFFAOYSA-N
XLogP1.39
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.31
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid (CID 22214571) is 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid is C=C1CC(C(=O)O)C(C(=O)OC(=O)C2CC(=C)CC2C(=O)O)C1.
What is the InChIKey of 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
The InChIKey is CRFFCYDCIPXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O7/c1-7-3-9(13(17)18)11(5-7)15(21)23-16(22)12-6-8(2)4-10(12)14(19)20/h9-12H,1-6H2,(H,17,18)(H,19,20).
What are the key properties of 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid?
2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid has a molecular weight of 322.31 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxy-4-methylidenecyclopentanecarbonyl)oxycarbonyl-4-methylidenecyclopentane-1-carboxylic acid is sourced from PubChem (CID 22214571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).