2-ethyl-3-methylbutanedioic acid

C7H12O4 — CID 13074836

IUPAC2-ethyl-3-methylbutanedioic acid
SMILESCCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-5(7(10)11)4(2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyCLJUPSQCFBYRDR-UHFFFAOYSA-N
MW160.17 g/mol
LogP0.82
Rot. Bonds4

About 2-ethyl-3-methylbutanedioic acid

2-ethyl-3-methylbutanedioic acid (PubChem CID 13074836) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is 2-ethyl-3-methylbutanedioic acid.

Molecular Properties

Compound Name2-ethyl-3-methylbutanedioic acid
PubChem CID13074836
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name2-ethyl-3-methylbutanedioic acid
SMILESCCC(C(=O)O)C(C)C(=O)O
InChIInChI=1S/C7H12O4/c1-3-5(7(10)11)4(2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKeyCLJUPSQCFBYRDR-UHFFFAOYSA-N
XLogP0.82
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylbutanedioic acid?
The IUPAC name of 2-ethyl-3-methylbutanedioic acid (CID 13074836) is 2-ethyl-3-methylbutanedioic acid.
What is the SMILES notation for 2-ethyl-3-methylbutanedioic acid?
The canonical SMILES for 2-ethyl-3-methylbutanedioic acid is CCC(C(=O)O)C(C)C(=O)O.
What is the InChIKey of 2-ethyl-3-methylbutanedioic acid?
The InChIKey is CLJUPSQCFBYRDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4/c1-3-5(7(10)11)4(2)6(8)9/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11).
What are the key properties of 2-ethyl-3-methylbutanedioic acid?
2-ethyl-3-methylbutanedioic acid has a molecular weight of 160.17 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylbutanedioic acid is sourced from PubChem (CID 13074836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).