4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate

C13H20O8 — CID 123883116

IUPAC4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
SMILESCC(=O)OC(C)COC(=O)CCC(=O)OC(C)OC(C)=O
InChIInChI=1S/C13H20O8/c1-8(19-9(2)14)7-18-12(16)5-6-13(17)21-11(4)20-10(3)15/h8,11H,5-7H2,1-4H3
InChIKeyGLAKRIJNQKGOND-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.71
Rot. Bonds8

About 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate

4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate (PubChem CID 123883116) has the molecular formula C13H20O8 and a molecular weight of 304.30 g/mol. Its IUPAC name is 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate.

Molecular Properties

Compound Name4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
PubChem CID123883116
Molecular FormulaC13H20O8
Molecular Weight304.30 g/mol
Exact Mass304.12
IUPAC Name4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate
SMILESCC(=O)OC(C)COC(=O)CCC(=O)OC(C)OC(C)=O
InChIInChI=1S/C13H20O8/c1-8(19-9(2)14)7-18-12(16)5-6-13(17)21-11(4)20-10(3)15/h8,11H,5-7H2,1-4H3
InChIKeyGLAKRIJNQKGOND-UHFFFAOYSA-N
XLogP0.71
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
2-acetyloxypropyl hexanoate
CID 130305079
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
2-[2-(2-butanoyloxypropoxy)propoxy]propyl butanoate
CID 139914306
2-(2-butanoyloxypropoxy)propyl butanoate
CID 91036276
dimethyl butanedioate;1-methoxypropan-2-yl acetate
CID 18699572
2-[2-(3-sulfanylpropanoyloxy)propoxy]propyl 3-sulfanylpropanoate
CID 87065932

Frequently Asked Questions

What is the IUPAC name of 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate?
The IUPAC name of 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate (CID 123883116) is 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate.
What is the SMILES notation for 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate?
The canonical SMILES for 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate is CC(=O)OC(C)COC(=O)CCC(=O)OC(C)OC(C)=O.
What is the InChIKey of 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate?
The InChIKey is GLAKRIJNQKGOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O8/c1-8(19-9(2)14)7-18-12(16)5-6-13(17)21-11(4)20-10(3)15/h8,11H,5-7H2,1-4H3.
What are the key properties of 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate?
4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate has a molecular weight of 304.30 g/mol, XLogP of 0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(1-acetyloxyethyl) 1-O-(2-acetyloxypropyl) butanedioate is sourced from PubChem (CID 123883116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).