3-methylidenepentanedioic acid

C6H8O4 — CID 13495591

IUPAC3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h1-3H2,(H,7,8)(H,9,10)
InChIKeyPTVUEWRDASTEGR-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.49
Rot. Bonds4

About 3-methylidenepentanedioic acid

3-methylidenepentanedioic acid (PubChem CID 13495591) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-methylidenepentanedioic acid.

Molecular Properties

Compound Name3-methylidenepentanedioic acid
PubChem CID13495591
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-methylidenepentanedioic acid
SMILESC=C(CC(=O)O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h1-3H2,(H,7,8)(H,9,10)
InChIKeyPTVUEWRDASTEGR-UHFFFAOYSA-N
XLogP0.49
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylidenepentanedioic acid?
The IUPAC name of 3-methylidenepentanedioic acid (CID 13495591) is 3-methylidenepentanedioic acid.
What is the SMILES notation for 3-methylidenepentanedioic acid?
The canonical SMILES for 3-methylidenepentanedioic acid is C=C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-methylidenepentanedioic acid?
The InChIKey is PTVUEWRDASTEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-4(2-5(7)8)3-6(9)10/h1-3H2,(H,7,8)(H,9,10).
What are the key properties of 3-methylidenepentanedioic acid?
3-methylidenepentanedioic acid has a molecular weight of 144.13 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenepentanedioic acid is sourced from PubChem (CID 13495591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).