2,3-bis(2-methylbutoxy)butanedioic acid

C14H26O6 — CID 18506298

IUPAC2,3-bis(2-methylbutoxy)butanedioic acid
SMILESCCC(C)COC(C(=O)O)C(OCC(C)CC)C(=O)O
InChIInChI=1S/C14H26O6/c1-5-9(3)7-19-11(13(15)16)12(14(17)18)20-8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyKHVVASIUQIBUBI-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.02
Rot. Bonds11

About 2,3-bis(2-methylbutoxy)butanedioic acid

2,3-bis(2-methylbutoxy)butanedioic acid (PubChem CID 18506298) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is 2,3-bis(2-methylbutoxy)butanedioic acid.

Molecular Properties

Compound Name2,3-bis(2-methylbutoxy)butanedioic acid
PubChem CID18506298
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name2,3-bis(2-methylbutoxy)butanedioic acid
SMILESCCC(C)COC(C(=O)O)C(OCC(C)CC)C(=O)O
InChIInChI=1S/C14H26O6/c1-5-9(3)7-19-11(13(15)16)12(14(17)18)20-8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyKHVVASIUQIBUBI-UHFFFAOYSA-N
XLogP2.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-methylbutoxy)butanedioic acid?
The IUPAC name of 2,3-bis(2-methylbutoxy)butanedioic acid (CID 18506298) is 2,3-bis(2-methylbutoxy)butanedioic acid.
What is the SMILES notation for 2,3-bis(2-methylbutoxy)butanedioic acid?
The canonical SMILES for 2,3-bis(2-methylbutoxy)butanedioic acid is CCC(C)COC(C(=O)O)C(OCC(C)CC)C(=O)O.
What is the InChIKey of 2,3-bis(2-methylbutoxy)butanedioic acid?
The InChIKey is KHVVASIUQIBUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O6/c1-5-9(3)7-19-11(13(15)16)12(14(17)18)20-8-10(4)6-2/h9-12H,5-8H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-bis(2-methylbutoxy)butanedioic acid?
2,3-bis(2-methylbutoxy)butanedioic acid has a molecular weight of 290.36 g/mol, XLogP of 2.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-methylbutoxy)butanedioic acid is sourced from PubChem (CID 18506298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).