bis(2-methylbutyl) 2-hydroxybutanedioate

C14H26O5 — CID 18718393

IUPACbis(2-methylbutyl) 2-hydroxybutanedioate
SMILESCCC(C)COC(=O)CC(O)C(=O)OCC(C)CC
InChIInChI=1S/C14H26O5/c1-5-10(3)8-18-13(16)7-12(15)14(17)19-9-11(4)6-2/h10-12,15H,5-9H2,1-4H3
InChIKeyPUBNFUNTZFWANY-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.92
Rot. Bonds9

About bis(2-methylbutyl) 2-hydroxybutanedioate

bis(2-methylbutyl) 2-hydroxybutanedioate (PubChem CID 18718393) has the molecular formula C14H26O5 and a molecular weight of 274.36 g/mol. Its IUPAC name is bis(2-methylbutyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2-methylbutyl) 2-hydroxybutanedioate
PubChem CID18718393
Molecular FormulaC14H26O5
Molecular Weight274.36 g/mol
Exact Mass274.18
IUPAC Namebis(2-methylbutyl) 2-hydroxybutanedioate
SMILESCCC(C)COC(=O)CC(O)C(=O)OCC(C)CC
InChIInChI=1S/C14H26O5/c1-5-10(3)8-18-13(16)7-12(15)14(17)19-9-11(4)6-2/h10-12,15H,5-9H2,1-4H3
InChIKeyPUBNFUNTZFWANY-UHFFFAOYSA-N
XLogP1.92
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylbutyl) 2-hydroxybutanedioate?
The IUPAC name of bis(2-methylbutyl) 2-hydroxybutanedioate (CID 18718393) is bis(2-methylbutyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(2-methylbutyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(2-methylbutyl) 2-hydroxybutanedioate is CCC(C)COC(=O)CC(O)C(=O)OCC(C)CC.
What is the InChIKey of bis(2-methylbutyl) 2-hydroxybutanedioate?
The InChIKey is PUBNFUNTZFWANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O5/c1-5-10(3)8-18-13(16)7-12(15)14(17)19-9-11(4)6-2/h10-12,15H,5-9H2,1-4H3.
What are the key properties of bis(2-methylbutyl) 2-hydroxybutanedioate?
bis(2-methylbutyl) 2-hydroxybutanedioate has a molecular weight of 274.36 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylbutyl) 2-hydroxybutanedioate is sourced from PubChem (CID 18718393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).