2-ethyl-2-pentan-3-ylpropanedioic acid

C10H18O4 — CID 46173610

IUPAC2-ethyl-2-pentan-3-ylpropanedioic acid
SMILESCCC(CC)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyGADAHLWBHMTDLC-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.99
Rot. Bonds6

About 2-ethyl-2-pentan-3-ylpropanedioic acid

2-ethyl-2-pentan-3-ylpropanedioic acid (PubChem CID 46173610) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 2-ethyl-2-pentan-3-ylpropanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-pentan-3-ylpropanedioic acid
PubChem CID46173610
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name2-ethyl-2-pentan-3-ylpropanedioic acid
SMILESCCC(CC)C(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
InChIKeyGADAHLWBHMTDLC-UHFFFAOYSA-N
XLogP1.99
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethyl-2-pentan-3-ylpropanedioic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-pentan-3-ylpropanedioic acid?
The IUPAC name of 2-ethyl-2-pentan-3-ylpropanedioic acid (CID 46173610) is 2-ethyl-2-pentan-3-ylpropanedioic acid.
What is the SMILES notation for 2-ethyl-2-pentan-3-ylpropanedioic acid?
The canonical SMILES for 2-ethyl-2-pentan-3-ylpropanedioic acid is CCC(CC)C(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-pentan-3-ylpropanedioic acid?
The InChIKey is GADAHLWBHMTDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-4-7(5-2)10(6-3,8(11)12)9(13)14/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14).
What are the key properties of 2-ethyl-2-pentan-3-ylpropanedioic acid?
2-ethyl-2-pentan-3-ylpropanedioic acid has a molecular weight of 202.25 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-pentan-3-ylpropanedioic acid is sourced from PubChem (CID 46173610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).