2-methylidenepropanedioic acid;hydrate

C4H6O5 — CID 158875494

IUPAC2-methylidenepropanedioic acid;hydrate
SMILESC=C(C(=O)O)C(=O)O.O
InChIInChI=1S/C4H4O4.H2O/c1-2(3(5)6)4(7)8;/h1H2,(H,5,6)(H,7,8);1H2
InChIKeyDJNLXRQRVOTAFD-UHFFFAOYSA-N
MW134.09 g/mol
LogP-1.11
Rot. Bonds2

About 2-methylidenepropanedioic acid;hydrate

2-methylidenepropanedioic acid;hydrate (PubChem CID 158875494) has the molecular formula C4H6O5 and a molecular weight of 134.09 g/mol. Its IUPAC name is 2-methylidenepropanedioic acid;hydrate.

Molecular Properties

Compound Name2-methylidenepropanedioic acid;hydrate
PubChem CID158875494
Molecular FormulaC4H6O5
Molecular Weight134.09 g/mol
Exact Mass134.02
IUPAC Name2-methylidenepropanedioic acid;hydrate
SMILESC=C(C(=O)O)C(=O)O.O
InChIInChI=1S/C4H4O4.H2O/c1-2(3(5)6)4(7)8;/h1H2,(H,5,6)(H,7,8);1H2
InChIKeyDJNLXRQRVOTAFD-UHFFFAOYSA-N
XLogP-1.11
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.09
LogP ≤ 5-1.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenepropanedioic acid;hydrate?
The IUPAC name of 2-methylidenepropanedioic acid;hydrate (CID 158875494) is 2-methylidenepropanedioic acid;hydrate.
What is the SMILES notation for 2-methylidenepropanedioic acid;hydrate?
The canonical SMILES for 2-methylidenepropanedioic acid;hydrate is C=C(C(=O)O)C(=O)O.O.
What is the InChIKey of 2-methylidenepropanedioic acid;hydrate?
The InChIKey is DJNLXRQRVOTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.H2O/c1-2(3(5)6)4(7)8;/h1H2,(H,5,6)(H,7,8);1H2.
What are the key properties of 2-methylidenepropanedioic acid;hydrate?
2-methylidenepropanedioic acid;hydrate has a molecular weight of 134.09 g/mol, XLogP of -1.11, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepropanedioic acid;hydrate is sourced from PubChem (CID 158875494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).