ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate

C13H26O8 — CID 122574252

IUPACethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCC(C)OC(=O)C(O)CC.OCCO
InChIInChI=1S/C11H20O6.C2H6O2/c1-4-8(12)10(14)16-6-7(3)17-11(15)9(13)5-2;3-1-2-4/h7-9,12-13H,4-6H2,1-3H3;3-4H,1-2H2
InChIKeyDLLYVYIJVLSHAL-UHFFFAOYSA-N
MW310.34 g/mol
LogP-1.03
Rot. Bonds8

About ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate

ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate (PubChem CID 122574252) has the molecular formula C13H26O8 and a molecular weight of 310.34 g/mol. Its IUPAC name is ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate.

Molecular Properties

Compound Nameethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
PubChem CID122574252
Molecular FormulaC13H26O8
Molecular Weight310.34 g/mol
Exact Mass310.16
IUPAC Nameethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate
SMILESCCC(O)C(=O)OCC(C)OC(=O)C(O)CC.OCCO
InChIInChI=1S/C11H20O6.C2H6O2/c1-4-8(12)10(14)16-6-7(3)17-11(15)9(13)5-2;3-1-2-4/h7-9,12-13H,4-6H2,1-3H3;3-4H,1-2H2
InChIKeyDLLYVYIJVLSHAL-UHFFFAOYSA-N
XLogP-1.03
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate?
The IUPAC name of ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate (CID 122574252) is ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate.
What is the SMILES notation for ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate?
The canonical SMILES for ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate is CCC(O)C(=O)OCC(C)OC(=O)C(O)CC.OCCO.
What is the InChIKey of ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate?
The InChIKey is DLLYVYIJVLSHAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6.C2H6O2/c1-4-8(12)10(14)16-6-7(3)17-11(15)9(13)5-2;3-1-2-4/h7-9,12-13H,4-6H2,1-3H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate?
ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate has a molecular weight of 310.34 g/mol, XLogP of -1.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-(2-hydroxybutanoyloxy)propyl 2-hydroxybutanoate is sourced from PubChem (CID 122574252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).