(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid

C14H18O6 — CID 132554951

IUPAC(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
SMILESC/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/C)C(=O)O
InChIInChI=1S/C14H18O6/c1-5-9-6-14(12(17)19-3,13(18)20-4)7-10(9)8(2)11(15)16/h5H,6-7H2,1-4H3,(H,15,16)/b9-5+,10-8-
InChIKeyXILLLESAFZGPDM-SXIMUEDZSA-N
MW282.29 g/mol
LogP1.46
Rot. Bonds3

About (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid

(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid (PubChem CID 132554951) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid.

Molecular Properties

Compound Name(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
PubChem CID132554951
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
SMILESC/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/C)C(=O)O
InChIInChI=1S/C14H18O6/c1-5-9-6-14(12(17)19-3,13(18)20-4)7-10(9)8(2)11(15)16/h5H,6-7H2,1-4H3,(H,15,16)/b9-5+,10-8-
InChIKeyXILLLESAFZGPDM-SXIMUEDZSA-N
XLogP1.46
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.46
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 (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The IUPAC name of (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid (CID 132554951) is (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid.
What is the SMILES notation for (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The canonical SMILES for (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid is C/C=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C(/C)C(=O)O.
What is the InChIKey of (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
The InChIKey is XILLLESAFZGPDM-SXIMUEDZSA-N. The full InChI is InChI=1S/C14H18O6/c1-5-9-6-14(12(17)19-3,13(18)20-4)7-10(9)8(2)11(15)16/h5H,6-7H2,1-4H3,(H,15,16)/b9-5+,10-8-.
What are the key properties of (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid?
(2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E)-2-ethylidene-4,4-bis(methoxycarbonyl)cyclopentylidene]propanoic acid is sourced from PubChem (CID 132554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).