but-2-enoic acid;2-methylidenepropanedioic acid

C8H10O6 — CID 174602577

IUPACbut-2-enoic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CC=CC(=O)O
InChIInChI=1S/C4H4O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h1H2,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)
InChIKeyGWSBNQQIXNMPBM-UHFFFAOYSA-N
MW202.16 g/mol
LogP0.36
Rot. Bonds3

About but-2-enoic acid;2-methylidenepropanedioic acid

but-2-enoic acid;2-methylidenepropanedioic acid (PubChem CID 174602577) has the molecular formula C8H10O6 and a molecular weight of 202.16 g/mol. Its IUPAC name is but-2-enoic acid;2-methylidenepropanedioic acid.

Molecular Properties

Compound Namebut-2-enoic acid;2-methylidenepropanedioic acid
PubChem CID174602577
Molecular FormulaC8H10O6
Molecular Weight202.16 g/mol
Exact Mass202.05
IUPAC Namebut-2-enoic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CC=CC(=O)O
InChIInChI=1S/C4H4O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h1H2,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)
InChIKeyGWSBNQQIXNMPBM-UHFFFAOYSA-N
XLogP0.36
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;2-methylidenepropanedioic acid?
The IUPAC name of but-2-enoic acid;2-methylidenepropanedioic acid (CID 174602577) is but-2-enoic acid;2-methylidenepropanedioic acid.
What is the SMILES notation for but-2-enoic acid;2-methylidenepropanedioic acid?
The canonical SMILES for but-2-enoic acid;2-methylidenepropanedioic acid is C=C(C(=O)O)C(=O)O.CC=CC(=O)O.
What is the InChIKey of but-2-enoic acid;2-methylidenepropanedioic acid?
The InChIKey is GWSBNQQIXNMPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h1H2,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6).
What are the key properties of but-2-enoic acid;2-methylidenepropanedioic acid?
but-2-enoic acid;2-methylidenepropanedioic acid has a molecular weight of 202.16 g/mol, XLogP of 0.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;2-methylidenepropanedioic acid is sourced from PubChem (CID 174602577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).