2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron

C8H14FeO5 — CID 23560385

IUPAC2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron
SMILESCC(O)CC(C(=O)O)C(C)C(=O)O.[Fe]
InChIInChI=1S/C8H14O5.Fe/c1-4(9)3-6(8(12)13)5(2)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);
InChIKeyVQLSNMYEBUZFEO-UHFFFAOYSA-N
MW246.04 g/mol
LogP0.18
Rot. Bonds5

About 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron

2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron (PubChem CID 23560385) has the molecular formula C8H14FeO5 and a molecular weight of 246.04 g/mol. Its IUPAC name is 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron.

Molecular Properties

Compound Name2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron
PubChem CID23560385
Molecular FormulaC8H14FeO5
Molecular Weight246.04 g/mol
Exact Mass246.02
IUPAC Name2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron
SMILESCC(O)CC(C(=O)O)C(C)C(=O)O.[Fe]
InChIInChI=1S/C8H14O5.Fe/c1-4(9)3-6(8(12)13)5(2)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);
InChIKeyVQLSNMYEBUZFEO-UHFFFAOYSA-N
XLogP0.18
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.04
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron?
The IUPAC name of 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron (CID 23560385) is 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron.
What is the SMILES notation for 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron?
The canonical SMILES for 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron is CC(O)CC(C(=O)O)C(C)C(=O)O.[Fe].
What is the InChIKey of 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron?
The InChIKey is VQLSNMYEBUZFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5.Fe/c1-4(9)3-6(8(12)13)5(2)7(10)11;/h4-6,9H,3H2,1-2H3,(H,10,11)(H,12,13);.
What are the key properties of 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron?
2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron has a molecular weight of 246.04 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropyl)-3-methylbutanedioic acid;iron is sourced from PubChem (CID 23560385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).