bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate

C18H22O8 — CID 67865625

IUPACbis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
SMILESCC(=O)O[C@@H](C)COC(=O)c1ccc(C(=O)OC[C@H](C)OC(C)=O)cc1
InChIInChI=1S/C18H22O8/c1-11(25-13(3)19)9-23-17(21)15-5-7-16(8-6-15)18(22)24-10-12(2)26-14(4)20/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyVZZZXFPIEBUDMH-RYUDHWBXSA-N
MW366.37 g/mol
LogP1.90
Rot. Bonds8

About bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate

bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate (PubChem CID 67865625) has the molecular formula C18H22O8 and a molecular weight of 366.37 g/mol. Its IUPAC name is bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
PubChem CID67865625
Molecular FormulaC18H22O8
Molecular Weight366.37 g/mol
Exact Mass366.13
IUPAC Namebis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
SMILESCC(=O)O[C@@H](C)COC(=O)c1ccc(C(=O)OC[C@H](C)OC(C)=O)cc1
InChIInChI=1S/C18H22O8/c1-11(25-13(3)19)9-23-17(21)15-5-7-16(8-6-15)18(22)24-10-12(2)26-14(4)20/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1
InChIKeyVZZZXFPIEBUDMH-RYUDHWBXSA-N
XLogP1.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
2-acetyloxypropyl acetate;propan-2-one
CID 159489239
2-methylpropyl 4-aminobenzoate
CID 23616374
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
2-(4-bromobenzoyl)oxypropyl 4-bromobenzoate;propane-1,2-diol
CID 69211653
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
1-[(2S)-2,3-dimethylbutanoyl]oxypropan-2-yl 4-acetyloxybenzoate
CID 177159638
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
2-[3-methyl-2-(methylamino)butanoyl]oxypropyl 4-hydroxybenzoate
CID 176672882
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate (CID 67865625) is bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate is CC(=O)O[C@@H](C)COC(=O)c1ccc(C(=O)OC[C@H](C)OC(C)=O)cc1.
What is the InChIKey of bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate?
The InChIKey is VZZZXFPIEBUDMH-RYUDHWBXSA-N. The full InChI is InChI=1S/C18H22O8/c1-11(25-13(3)19)9-23-17(21)15-5-7-16(8-6-15)18(22)24-10-12(2)26-14(4)20/h5-8,11-12H,9-10H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate?
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate has a molecular weight of 366.37 g/mol, XLogP of 1.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 67865625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).