bis(2-hydroxybutyl) propanedioate

C11H20O6 — CID 90337144

IUPACbis(2-hydroxybutyl) propanedioate
SMILESCCC(O)COC(=O)CC(=O)OCC(O)CC
InChIInChI=1S/C11H20O6/c1-3-8(12)6-16-10(14)5-11(15)17-7-9(13)4-2/h8-9,12-13H,3-7H2,1-2H3
InChIKeyVYUMJDXWZLWLFV-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.00
Rot. Bonds8

About bis(2-hydroxybutyl) propanedioate

bis(2-hydroxybutyl) propanedioate (PubChem CID 90337144) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is bis(2-hydroxybutyl) propanedioate.

Molecular Properties

Compound Namebis(2-hydroxybutyl) propanedioate
PubChem CID90337144
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Namebis(2-hydroxybutyl) propanedioate
SMILESCCC(O)COC(=O)CC(=O)OCC(O)CC
InChIInChI=1S/C11H20O6/c1-3-8(12)6-16-10(14)5-11(15)17-7-9(13)4-2/h8-9,12-13H,3-7H2,1-2H3
InChIKeyVYUMJDXWZLWLFV-UHFFFAOYSA-N
XLogP0.00
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxybutyl 3-methylbutanoate
CID 23057192
bis(2-hydroxybutyl) hexanedioate
CID 54127903
2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
CID 59791185
2-hydroxybutyl dodecanoate
CID 22965532
2-hydroxybutyl 2-[3,5-bis[2-(2-hydroxybutoxy)-2-oxoethyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 156627271
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 140587514
bis(2-(2-hydroxybutoxycarbonyloxy)ethyl methyl carbonate);bis(yttrium)
CID 158570455
2-hydroxybutyl 3-decylpentadecanoate
CID 87784521
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2,3-bis(3-hydroxypentanoyloxy)propyl 3-hydroxypentanoate
CID 18724217
2-hydroxybutyl 4-oxo-4-prop-2-enoylperoxybutanoate
CID 175863473

Frequently Asked Questions

What is the IUPAC name of bis(2-hydroxybutyl) propanedioate?
The IUPAC name of bis(2-hydroxybutyl) propanedioate (CID 90337144) is bis(2-hydroxybutyl) propanedioate.
What is the SMILES notation for bis(2-hydroxybutyl) propanedioate?
The canonical SMILES for bis(2-hydroxybutyl) propanedioate is CCC(O)COC(=O)CC(=O)OCC(O)CC.
What is the InChIKey of bis(2-hydroxybutyl) propanedioate?
The InChIKey is VYUMJDXWZLWLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-3-8(12)6-16-10(14)5-11(15)17-7-9(13)4-2/h8-9,12-13H,3-7H2,1-2H3.
What are the key properties of bis(2-hydroxybutyl) propanedioate?
bis(2-hydroxybutyl) propanedioate has a molecular weight of 248.27 g/mol, XLogP of 0.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hydroxybutyl) propanedioate is sourced from PubChem (CID 90337144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).