carboxy 2-methylidenepent-4-enoate

C7H8O4 — CID 87192347

IUPACcarboxy 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OC(=O)O
InChIInChI=1S/C7H8O4/c1-3-4-5(2)6(8)11-7(9)10/h3H,1-2,4H2,(H,9,10)
InChIKeyYXONXYWGAXOHHZ-UHFFFAOYSA-N
MW156.14 g/mol
LogP1.34
Rot. Bonds3

About carboxy 2-methylidenepent-4-enoate

carboxy 2-methylidenepent-4-enoate (PubChem CID 87192347) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is carboxy 2-methylidenepent-4-enoate.

Molecular Properties

Compound Namecarboxy 2-methylidenepent-4-enoate
PubChem CID87192347
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namecarboxy 2-methylidenepent-4-enoate
SMILESC=CCC(=C)C(=O)OC(=O)O
InChIInChI=1S/C7H8O4/c1-3-4-5(2)6(8)11-7(9)10/h3H,1-2,4H2,(H,9,10)
InChIKeyYXONXYWGAXOHHZ-UHFFFAOYSA-N
XLogP1.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxy 2-methylidenepent-4-enoate?
The IUPAC name of carboxy 2-methylidenepent-4-enoate (CID 87192347) is carboxy 2-methylidenepent-4-enoate.
What is the SMILES notation for carboxy 2-methylidenepent-4-enoate?
The canonical SMILES for carboxy 2-methylidenepent-4-enoate is C=CCC(=C)C(=O)OC(=O)O.
What is the InChIKey of carboxy 2-methylidenepent-4-enoate?
The InChIKey is YXONXYWGAXOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-3-4-5(2)6(8)11-7(9)10/h3H,1-2,4H2,(H,9,10).
What are the key properties of carboxy 2-methylidenepent-4-enoate?
carboxy 2-methylidenepent-4-enoate has a molecular weight of 156.14 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy 2-methylidenepent-4-enoate is sourced from PubChem (CID 87192347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).