2-ethyl-2-propan-2-ylpropanedioic acid

C8H14O4 — CID 23422957

IUPAC2-ethyl-2-propan-2-ylpropanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyPLFBWOPHLBPGEJ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.21
Rot. Bonds4

About 2-ethyl-2-propan-2-ylpropanedioic acid

2-ethyl-2-propan-2-ylpropanedioic acid (PubChem CID 23422957) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-ethyl-2-propan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-ethyl-2-propan-2-ylpropanedioic acid
PubChem CID23422957
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-ethyl-2-propan-2-ylpropanedioic acid
SMILESCCC(C(=O)O)(C(=O)O)C(C)C
InChIInChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyPLFBWOPHLBPGEJ-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-propan-2-ylpropanedioic acid?
The IUPAC name of 2-ethyl-2-propan-2-ylpropanedioic acid (CID 23422957) is 2-ethyl-2-propan-2-ylpropanedioic acid.
What is the SMILES notation for 2-ethyl-2-propan-2-ylpropanedioic acid?
The canonical SMILES for 2-ethyl-2-propan-2-ylpropanedioic acid is CCC(C(=O)O)(C(=O)O)C(C)C.
What is the InChIKey of 2-ethyl-2-propan-2-ylpropanedioic acid?
The InChIKey is PLFBWOPHLBPGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-8(5(2)3,6(9)10)7(11)12/h5H,4H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 2-ethyl-2-propan-2-ylpropanedioic acid?
2-ethyl-2-propan-2-ylpropanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-propan-2-ylpropanedioic acid is sourced from PubChem (CID 23422957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).