6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate

C26H30O8 — CID 118243756

IUPAC6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
SMILESCC(COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C26H30O8/c1-19(18-32-25(29)21-11-5-3-6-12-21)33-24(28)16-10-9-15-23(27)31-17-20(2)34-26(30)22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3
InChIKeyBDMRUDOHISRIMQ-UHFFFAOYSA-N
MW470.52 g/mol
LogP4.12
Rot. Bonds13

About 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate

6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate (PubChem CID 118243756) has the molecular formula C26H30O8 and a molecular weight of 470.52 g/mol. Its IUPAC name is 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate.

Molecular Properties

Compound Name6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
PubChem CID118243756
Molecular FormulaC26H30O8
Molecular Weight470.52 g/mol
Exact Mass470.19
IUPAC Name6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate
SMILESCC(COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1
InChIInChI=1S/C26H30O8/c1-19(18-32-25(29)21-11-5-3-6-12-21)33-24(28)16-10-9-15-23(27)31-17-20(2)34-26(30)22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3
InChIKeyBDMRUDOHISRIMQ-UHFFFAOYSA-N
XLogP4.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-O-(1-benzoyloxypropan-2-yl) 1-O-[2-[6-(2-benzoyloxypropoxy)-6-oxohexanoyl]oxypropyl] benzene-1,2-dicarboxylate
CID 167287860
6-(2-benzoyloxypropoxy)-6-oxohexanoic acid
CID 118209037
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
2-[1-(5-carboxypentanoyloxy)propan-2-yloxycarbonyl]benzoic acid
CID 90996864
1-[3-[3-[3-oxo-3-(2-phenoxyethoxy)propyl]phenyl]propanoyloxy]propan-2-yl benzoate
CID 158213707
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157

Frequently Asked Questions

What is the IUPAC name of 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate?
The IUPAC name of 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate (CID 118243756) is 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate.
What is the SMILES notation for 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate?
The canonical SMILES for 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate is CC(COC(=O)c1ccccc1)OC(=O)CCCCC(=O)OCC(C)OC(=O)c1ccccc1.
What is the InChIKey of 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate?
The InChIKey is BDMRUDOHISRIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O8/c1-19(18-32-25(29)21-11-5-3-6-12-21)33-24(28)16-10-9-15-23(27)31-17-20(2)34-26(30)22-13-7-4-8-14-22/h3-8,11-14,19-20H,9-10,15-18H2,1-2H3.
What are the key properties of 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate?
6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate has a molecular weight of 470.52 g/mol, XLogP of 4.12, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-(1-benzoyloxypropan-2-yl) 1-O-(2-benzoyloxypropyl) hexanedioate is sourced from PubChem (CID 118243756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).