bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate

C50H72O6 — CID 102308010

IUPACbis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
SMILESC=Cc1cc(C(=O)Oc2ccc(OCCCCCCCCCCCCCC)cc2)ccc1C(=O)Oc1ccc(OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C50H72O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-39-53-44-30-34-46(35-31-44)55-49(51)43-29-38-48(42(6-3)41-43)50(52)56-47-36-32-45(33-37-47)54-40-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,29-38,41H,3-5,7-28,39-40H2,1-2H3
InChIKeyIDFRUWGWNVBWRG-UHFFFAOYSA-N
MW769.12 g/mol
LogP14.93
Rot. Bonds33

About bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate

bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate (PubChem CID 102308010) has the molecular formula C50H72O6 and a molecular weight of 769.12 g/mol. Its IUPAC name is bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
PubChem CID102308010
Molecular FormulaC50H72O6
Molecular Weight769.12 g/mol
Exact Mass768.53
IUPAC Namebis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate
SMILESC=Cc1cc(C(=O)Oc2ccc(OCCCCCCCCCCCCCC)cc2)ccc1C(=O)Oc1ccc(OCCCCCCCCCCCCCC)cc1
InChIInChI=1S/C50H72O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-39-53-44-30-34-46(35-31-44)55-49(51)43-29-38-48(42(6-3)41-43)50(52)56-47-36-32-45(33-37-47)54-40-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,29-38,41H,3-5,7-28,39-40H2,1-2H3
InChIKeyIDFRUWGWNVBWRG-UHFFFAOYSA-N
XLogP14.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.12
LogP ≤ 514.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(4-pentylphenyl) 2-ethenylbenzene-1,4-dicarboxylate
CID 100942590
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
2-O-hexyl 1-O,4-O-bis[4-(7-prop-2-enoyloxyheptoxy)phenyl] benzene-1,2,4-tricarboxylate
CID 142663092
bis(4-butoxyphenyl) 2-methylbenzene-1,4-dicarboxylate
CID 132521285
(4-non-8-enoxyphenyl) 4-pentoxybenzoate
CID 54371747
(4-pentoxyphenyl) 4-undec-10-enoxybenzoate
CID 54431546

Frequently Asked Questions

What is the IUPAC name of bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The IUPAC name of bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate (CID 102308010) is bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate.
What is the SMILES notation for bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The canonical SMILES for bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate is C=Cc1cc(C(=O)Oc2ccc(OCCCCCCCCCCCCCC)cc2)ccc1C(=O)Oc1ccc(OCCCCCCCCCCCCCC)cc1.
What is the InChIKey of bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
The InChIKey is IDFRUWGWNVBWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O6/c1-4-7-9-11-13-15-17-19-21-23-25-27-39-53-44-30-34-46(35-31-44)55-49(51)43-29-38-48(42(6-3)41-43)50(52)56-47-36-32-45(33-37-47)54-40-28-26-24-22-20-18-16-14-12-10-8-5-2/h6,29-38,41H,3-5,7-28,39-40H2,1-2H3.
What are the key properties of bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate?
bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate has a molecular weight of 769.12 g/mol, XLogP of 14.93, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tetradecoxyphenyl) 2-ethenylbenzene-1,4-dicarboxylate is sourced from PubChem (CID 102308010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).