2,3-ditert-butylbutanedioic acid

C12H22O4 — CID 22987114

IUPAC2,3-ditert-butylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)
InChIKeyNCJIQZHBJMQVHD-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.48
Rot. Bonds3

About 2,3-ditert-butylbutanedioic acid

2,3-ditert-butylbutanedioic acid (PubChem CID 22987114) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2,3-ditert-butylbutanedioic acid.

Molecular Properties

Compound Name2,3-ditert-butylbutanedioic acid
PubChem CID22987114
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2,3-ditert-butylbutanedioic acid
SMILESCC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16)
InChIKeyNCJIQZHBJMQVHD-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butylbutanedioic acid?
The IUPAC name of 2,3-ditert-butylbutanedioic acid (CID 22987114) is 2,3-ditert-butylbutanedioic acid.
What is the SMILES notation for 2,3-ditert-butylbutanedioic acid?
The canonical SMILES for 2,3-ditert-butylbutanedioic acid is CC(C)(C)C(C(=O)O)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2,3-ditert-butylbutanedioic acid?
The InChIKey is NCJIQZHBJMQVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-11(2,3)7(9(13)14)8(10(15)16)12(4,5)6/h7-8H,1-6H3,(H,13,14)(H,15,16).
What are the key properties of 2,3-ditert-butylbutanedioic acid?
2,3-ditert-butylbutanedioic acid has a molecular weight of 230.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butylbutanedioic acid is sourced from PubChem (CID 22987114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).