tetrabenzyl propane-1,1,3,3-tetracarboxylate

C35H32O8 — CID 139256040

IUPACtetrabenzyl propane-1,1,3,3-tetracarboxylate
SMILESO=C(OCc1ccccc1)C(CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H32O8/c36-32(40-22-26-13-5-1-6-14-26)30(33(37)41-23-27-15-7-2-8-16-27)21-31(34(38)42-24-28-17-9-3-10-18-28)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-31H,21-25H2
InChIKeyBZNYBHIDYKISDC-UHFFFAOYSA-N
MW580.63 g/mol
LogP5.58
Rot. Bonds14

About tetrabenzyl propane-1,1,3,3-tetracarboxylate

tetrabenzyl propane-1,1,3,3-tetracarboxylate (PubChem CID 139256040) has the molecular formula C35H32O8 and a molecular weight of 580.63 g/mol. Its IUPAC name is tetrabenzyl propane-1,1,3,3-tetracarboxylate.

Molecular Properties

Compound Nametetrabenzyl propane-1,1,3,3-tetracarboxylate
PubChem CID139256040
Molecular FormulaC35H32O8
Molecular Weight580.63 g/mol
Exact Mass580.21
IUPAC Nametetrabenzyl propane-1,1,3,3-tetracarboxylate
SMILESO=C(OCc1ccccc1)C(CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C35H32O8/c36-32(40-22-26-13-5-1-6-14-26)30(33(37)41-23-27-15-7-2-8-16-27)21-31(34(38)42-24-28-17-9-3-10-18-28)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-31H,21-25H2
InChIKeyBZNYBHIDYKISDC-UHFFFAOYSA-N
XLogP5.58
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.63
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-(2,2-difluoroethyl)propanedioate
CID 177361519
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 13210432
benzyl 2-amino-2-hydroxyacetate
CID 123342440
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
(2R)-2-phenylmethoxycarbonylpent-4-enoic acid
CID 66844802
4,4,4-trifluoro-2-phenylmethoxycarbonylbutanoic acid
CID 141229055

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl propane-1,1,3,3-tetracarboxylate?
The IUPAC name of tetrabenzyl propane-1,1,3,3-tetracarboxylate (CID 139256040) is tetrabenzyl propane-1,1,3,3-tetracarboxylate.
What is the SMILES notation for tetrabenzyl propane-1,1,3,3-tetracarboxylate?
The canonical SMILES for tetrabenzyl propane-1,1,3,3-tetracarboxylate is O=C(OCc1ccccc1)C(CC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of tetrabenzyl propane-1,1,3,3-tetracarboxylate?
The InChIKey is BZNYBHIDYKISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32O8/c36-32(40-22-26-13-5-1-6-14-26)30(33(37)41-23-27-15-7-2-8-16-27)21-31(34(38)42-24-28-17-9-3-10-18-28)35(39)43-25-29-19-11-4-12-20-29/h1-20,30-31H,21-25H2.
What are the key properties of tetrabenzyl propane-1,1,3,3-tetracarboxylate?
tetrabenzyl propane-1,1,3,3-tetracarboxylate has a molecular weight of 580.63 g/mol, XLogP of 5.58, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrabenzyl propane-1,1,3,3-tetracarboxylate is sourced from PubChem (CID 139256040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).