bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate

C26H36O9 — CID 67831288

IUPACbis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
SMILESO=C(CCC(=O)OCC1CCCO1)OCC1CCCO1.O=C(OCC1CCCO1)c1ccccc1
InChIInChI=1S/C14H22O6.C12H14O3/c15-13(19-9-11-3-1-7-17-11)5-6-14(16)20-10-12-4-2-8-18-12;13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h11-12H,1-10H2;1-3,5-6,11H,4,7-9H2
InChIKeyNJJPNNCKJBDGAF-UHFFFAOYSA-N
MW492.57 g/mol
LogP3.23
Rot. Bonds10

About bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate

bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate (PubChem CID 67831288) has the molecular formula C26H36O9 and a molecular weight of 492.57 g/mol. Its IUPAC name is bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate.

Molecular Properties

Compound Namebis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
PubChem CID67831288
Molecular FormulaC26H36O9
Molecular Weight492.57 g/mol
Exact Mass492.24
IUPAC Namebis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate
SMILESO=C(CCC(=O)OCC1CCCO1)OCC1CCCO1.O=C(OCC1CCCO1)c1ccccc1
InChIInChI=1S/C14H22O6.C12H14O3/c15-13(19-9-11-3-1-7-17-11)5-6-14(16)20-10-12-4-2-8-18-12;13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h11-12H,1-10H2;1-3,5-6,11H,4,7-9H2
InChIKeyNJJPNNCKJBDGAF-UHFFFAOYSA-N
XLogP3.23
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate 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

oxolan-2-ylmethyl 4-aminobenzoate
CID 21240891
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
oxolan-2-ylmethyl pyridine-4-carboxylate
CID 533036
[4-(oxolan-2-ylmethoxycarbonyl)phenyl] 4-phenylbenzoate
CID 17201510
oxan-2-ylmethyl 4-phenoxybutanoate
CID 78788814
oxan-2-ylmethyl 3-phenylbenzoate
CID 23625075
oxolan-2-ylmethyl pyridine-3-carboxylate
CID 6260
oxan-2-ylmethyl 3-phenylsulfanylpropanoate
CID 78788879
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
oxolan-2-ylmethyl 2-(2-aminophenyl)acetate
CID 61308884
[(2R)-oxolan-2-yl]methyl 2-bromobenzoate
CID 2375210
oxolan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653429

Frequently Asked Questions

What is the IUPAC name of bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate?
The IUPAC name of bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate (CID 67831288) is bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate.
What is the SMILES notation for bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate?
The canonical SMILES for bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate is O=C(CCC(=O)OCC1CCCO1)OCC1CCCO1.O=C(OCC1CCCO1)c1ccccc1.
What is the InChIKey of bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate?
The InChIKey is NJJPNNCKJBDGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O6.C12H14O3/c15-13(19-9-11-3-1-7-17-11)5-6-14(16)20-10-12-4-2-8-18-12;13-12(10-5-2-1-3-6-10)15-9-11-7-4-8-14-11/h11-12H,1-10H2;1-3,5-6,11H,4,7-9H2.
What are the key properties of bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate?
bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate has a molecular weight of 492.57 g/mol, XLogP of 3.23, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oxolan-2-ylmethyl) butanedioate;oxolan-2-ylmethyl benzoate is sourced from PubChem (CID 67831288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).