(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid

C12H16O6 — CID 10706214

IUPAC(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
SMILESCOC(=O)C1(C(=O)OC)CCC/C1=C(/C)C(=O)O
InChIInChI=1S/C12H16O6/c1-7(9(13)14)8-5-4-6-12(8,10(15)17-2)11(16)18-3/h4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyBGVDZSJBMRAFII-BQYQJAHWSA-N
MW256.25 g/mol
LogP0.90
Rot. Bonds3

About (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid

(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid (PubChem CID 10706214) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid.

Molecular Properties

Compound Name(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
PubChem CID10706214
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
SMILESCOC(=O)C1(C(=O)OC)CCC/C1=C(/C)C(=O)O
InChIInChI=1S/C12H16O6/c1-7(9(13)14)8-5-4-6-12(8,10(15)17-2)11(16)18-3/h4-6H2,1-3H3,(H,13,14)/b8-7+
InChIKeyBGVDZSJBMRAFII-BQYQJAHWSA-N
XLogP0.90
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The IUPAC name of (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid (CID 10706214) is (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid.
What is the SMILES notation for (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The canonical SMILES for (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid is COC(=O)C1(C(=O)OC)CCC/C1=C(/C)C(=O)O.
What is the InChIKey of (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The InChIKey is BGVDZSJBMRAFII-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H16O6/c1-7(9(13)14)8-5-4-6-12(8,10(15)17-2)11(16)18-3/h4-6H2,1-3H3,(H,13,14)/b8-7+.
What are the key properties of (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid has a molecular weight of 256.25 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid is sourced from PubChem (CID 10706214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).