2-methylidenepentanedioic acid

C12H16O8 — CID 88647821

IUPAC2-methylidenepentanedioic acid
SMILESC=C(CCC(=O)O)C(=O)O.C=C(CCC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-4(6(9)10)2-3-5(7)8/h2*1-3H2,(H,7,8)(H,9,10)
InChIKeyVHQXKLHIJNGFHA-UHFFFAOYSA-N
MW288.25 g/mol
LogP0.98
Rot. Bonds8

About 2-methylidenepentanedioic acid

2-methylidenepentanedioic acid (PubChem CID 88647821) has the molecular formula C12H16O8 and a molecular weight of 288.25 g/mol. Its IUPAC name is 2-methylidenepentanedioic acid.

Molecular Properties

Compound Name2-methylidenepentanedioic acid
PubChem CID88647821
Molecular FormulaC12H16O8
Molecular Weight288.25 g/mol
Exact Mass288.08
IUPAC Name2-methylidenepentanedioic acid
SMILESC=C(CCC(=O)O)C(=O)O.C=C(CCC(=O)O)C(=O)O
InChIInChI=1S/2C6H8O4/c2*1-4(6(9)10)2-3-5(7)8/h2*1-3H2,(H,7,8)(H,9,10)
InChIKeyVHQXKLHIJNGFHA-UHFFFAOYSA-N
XLogP0.98
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.25
LogP ≤ 50.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylidenepentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methylidenehexanedioic acid;2-methylidenepentanedioic acid
CID 87602044
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
furan-2,5-dione;2-methylidenepentanedioic acid
CID 160970386
4-hydroxypent-4-enoic acid
CID 19591824
butanedioic acid;ethene
CID 87532899
butanedioic acid;zinc;dihydrate
CID 175420905
butanedioic acid;zinc;dihydrate
CID 175091968
butanedioic acid;bis(2-methylprop-2-enoic acid)
CID 87659592
2,11-dimethylidenedodecanedioic acid
CID 20542368
4-(2-carboxyprop-2-enylamino)-4-oxobutanoic acid
CID 95304156
trisodium;butanedioic acid
CID 175698490
bis(butanedioic acid);carbonic acid
CID 159577506

Frequently Asked Questions

What is the IUPAC name of 2-methylidenepentanedioic acid?
The IUPAC name of 2-methylidenepentanedioic acid (CID 88647821) is 2-methylidenepentanedioic acid.
What is the SMILES notation for 2-methylidenepentanedioic acid?
The canonical SMILES for 2-methylidenepentanedioic acid is C=C(CCC(=O)O)C(=O)O.C=C(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-methylidenepentanedioic acid?
The InChIKey is VHQXKLHIJNGFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H8O4/c2*1-4(6(9)10)2-3-5(7)8/h2*1-3H2,(H,7,8)(H,9,10).
What are the key properties of 2-methylidenepentanedioic acid?
2-methylidenepentanedioic acid has a molecular weight of 288.25 g/mol, XLogP of 0.98, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenepentanedioic acid is sourced from PubChem (CID 88647821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).