pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate

C42H52O10 — CID 102253334

IUPACpentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C42H52O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-46-42(45)38-26-35(51-40(43)31-15-19-33(20-16-31)47-27-36-29-49-36)23-24-39(38)52-41(44)32-17-21-34(22-18-32)48-28-37-30-50-37/h15-24,26,36-37H,2-14,25,27-30H2,1H3
InChIKeyLWRZVHVTXQDYIG-UHFFFAOYSA-N
MW716.87 g/mol
LogP8.93
Rot. Bonds25

About pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate

pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate (PubChem CID 102253334) has the molecular formula C42H52O10 and a molecular weight of 716.87 g/mol. Its IUPAC name is pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate.

Molecular Properties

Compound Namepentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
PubChem CID102253334
Molecular FormulaC42H52O10
Molecular Weight716.87 g/mol
Exact Mass716.36
IUPAC Namepentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
SMILESCCCCCCCCCCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1
InChIInChI=1S/C42H52O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-46-42(45)38-26-35(51-40(43)31-15-19-33(20-16-31)47-27-36-29-49-36)23-24-39(38)52-41(44)32-17-21-34(22-18-32)48-28-37-30-50-37/h15-24,26,36-37H,2-14,25,27-30H2,1H3
InChIKeyLWRZVHVTXQDYIG-UHFFFAOYSA-N
XLogP8.93
TPSA122.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.87
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate
CID 102253340
4-(oxiran-2-yl)butyl 2,5-bis[(4-butoxybenzoyl)oxy]benzoate
CID 58895340
6-[4-(oxiran-2-ylmethoxy)benzoyl]oxyhexyl 4-(oxiran-2-ylmethoxy)benzoate
CID 102495906
2-(4-formylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 91941191
bis[4-[4-(oxiran-2-ylmethoxy)benzoyl]oxy-3-(oxiran-2-ylmethoxycarbonyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 174313957
[3-methyl-4-[4-(oxiran-2-ylmethoxy)benzoyl]oxyphenyl] 4-(oxiran-2-ylmethoxy)benzoate
CID 21138311
5-[6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carbonyl]oxypentyl 6-[6-(oxiran-2-ylmethoxy)naphthalene-2-carbonyl]oxynaphthalene-2-carboxylate
CID 164792062
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
[3-carbonochloridoyl-4-(4-octoxybenzoyl)oxyphenyl] 4-octoxybenzoate
CID 14511967
2,5-bis[(4-pentoxybenzoyl)oxy]benzoic acid
CID 86195892
2-(4-pentan-2-yloxycarbonylphenoxy)ethyl 2,5-bis[(4-octoxybenzoyl)oxy]benzoate
CID 102000231

Frequently Asked Questions

What is the IUPAC name of pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate?
The IUPAC name of pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate (CID 102253334) is pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate.
What is the SMILES notation for pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate?
The canonical SMILES for pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate is CCCCCCCCCCCCCCCOC(=O)c1cc(OC(=O)c2ccc(OCC3CO3)cc2)ccc1OC(=O)c1ccc(OCC2CO2)cc1.
What is the InChIKey of pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate?
The InChIKey is LWRZVHVTXQDYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-25-46-42(45)38-26-35(51-40(43)31-15-19-33(20-16-31)47-27-36-29-49-36)23-24-39(38)52-41(44)32-17-21-34(22-18-32)48-28-37-30-50-37/h15-24,26,36-37H,2-14,25,27-30H2,1H3.
What are the key properties of pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate?
pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate has a molecular weight of 716.87 g/mol, XLogP of 8.93, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecyl 2,5-bis[[4-(oxiran-2-ylmethoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 102253334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).