dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C34H44O9 — CID 54496998

IUPACdibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C3O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O3)cc2)cc1
InChIInChI=1S/C34H44O9/c1-4-7-21-40-32(36)30-31(33(37)41-22-8-5-2)43-34(42-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)38-23-11-9-10-12-24-39-29(35)6-3/h6,13-20,30-31,34H,3-5,7-12,21-24H2,1-2H3/t30-,31-/m1/s1
InChIKeyXZUQWYYRJJREPG-FIRIVFDPSA-N
MW596.72 g/mol
LogP6.49
Rot. Bonds19

About dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate

dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 54496998) has the molecular formula C34H44O9 and a molecular weight of 596.72 g/mol. Its IUPAC name is dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID54496998
Molecular FormulaC34H44O9
Molecular Weight596.72 g/mol
Exact Mass596.30
IUPAC Namedibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESC=CC(=O)OCCCCCCOc1ccc(-c2ccc(C3O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O3)cc2)cc1
InChIInChI=1S/C34H44O9/c1-4-7-21-40-32(36)30-31(33(37)41-22-8-5-2)43-34(42-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)38-23-11-9-10-12-24-39-29(35)6-3/h6,13-20,30-31,34H,3-5,7-12,21-24H2,1-2H3/t30-,31-/m1/s1
InChIKeyXZUQWYYRJJREPG-FIRIVFDPSA-N
XLogP6.49
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.72
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate with MolForge

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Related Compounds

3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-(4-octadecoxyphenyl)phenyl] prop-2-enoate
CID 122382243
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637
11-[4-[4-[4-[11-[[dimethyl(4-prop-2-enoyloxybutyl)silyl]oxy-dimethylsilyl]undecoxy]phenyl]phenyl]phenoxy]undecyl prop-2-enoate
CID 20734011
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
8-[4-(3,5-difluorophenyl)phenoxy]octyl prop-2-enoate
CID 134446776
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
3-[4-(4-octan-2-yloxyphenyl)phenoxy]propyl prop-2-enoate
CID 20566704
[4-(4-undecoxyphenyl)phenyl] 4-octoxy-2-(4-prop-2-enoyloxybutoxy)benzoate
CID 102588273

Frequently Asked Questions

What is the IUPAC name of dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 54496998) is dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is C=CC(=O)OCCCCCCOc1ccc(-c2ccc(C3O[C@@H](C(=O)OCCCC)[C@H](C(=O)OCCCC)O3)cc2)cc1.
What is the InChIKey of dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is XZUQWYYRJJREPG-FIRIVFDPSA-N. The full InChI is InChI=1S/C34H44O9/c1-4-7-21-40-32(36)30-31(33(37)41-22-8-5-2)43-34(42-30)27-15-13-25(14-16-27)26-17-19-28(20-18-26)38-23-11-9-10-12-24-39-29(35)6-3/h6,13-20,30-31,34H,3-5,7-12,21-24H2,1-2H3/t30-,31-/m1/s1.
What are the key properties of dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 596.72 g/mol, XLogP of 6.49, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (4R,5R)-2-[4-[4-(6-prop-2-enoyloxyhexoxy)phenyl]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 54496998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).