(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate

C79H116O8 — CID 100914145

IUPAC(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2cc(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C79H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-58-81-73-52-46-69(47-53-73)63-84-76-61-72(79(80)87-66-68-44-42-67(8-4)43-45-68)62-77(85-64-70-48-54-74(55-49-70)82-59-40-37-34-31-28-25-22-19-16-13-10-6-2)78(76)86-65-71-50-56-75(57-51-71)83-60-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,42-57,61-62H,4-7,9-41,58-60,63-66H2,1-3H3
InChIKeyHHPSJBBDGLPLFP-UHFFFAOYSA-N
MW1193.79 g/mol
LogP23.66
Rot. Bonds55

About (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate

(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate (PubChem CID 100914145) has the molecular formula C79H116O8 and a molecular weight of 1193.79 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
PubChem CID100914145
Molecular FormulaC79H116O8
Molecular Weight1193.79 g/mol
Exact Mass1192.87
IUPAC Name(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2cc(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c2)cc1
InChIInChI=1S/C79H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-58-81-73-52-46-69(47-53-73)63-84-76-61-72(79(80)87-66-68-44-42-67(8-4)43-45-68)62-77(85-64-70-48-54-74(55-49-70)82-59-40-37-34-31-28-25-22-19-16-13-10-6-2)78(76)86-65-71-50-56-75(57-51-71)83-60-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,42-57,61-62H,4-7,9-41,58-60,63-66H2,1-3H3
InChIKeyHHPSJBBDGLPLFP-UHFFFAOYSA-N
XLogP23.66
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds55
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001193.79
LogP ≤ 523.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-ethenylphenyl)methyl 3,4,5-tris[[4-[(2R)-2-methylbutoxy]phenyl]methoxy]benzoate
CID 101405378
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
CID 100914134
methyl 3,5-bis[[3,5-bis[[3,4,5-tris[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102509272
1-ethenyl-4-henicosoxybenzene
CID 174769675
1-ethenyl-4-undecoxybenzene
CID 174770051
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
ethyl 4-[4-(4-ethenylphenoxy)butoxy]benzoate
CID 102095927
hexyl 4-ethenylbenzoate
CID 12541506
(4-butylphenyl) 4-[11-(4-ethenylphenoxy)undecoxy]benzoate
CID 101417269
(4-nonoxyphenyl)methyl carbamate
CID 154021041
benzyl 3-[6-[2,3-bis(phenylmethoxy)phenyl]hexoxy]-5-octadecoxybenzoate
CID 15233477
[4-[(4-methoxyphenyl)methoxycarbonyl]phenyl] 4-decoxybenzoate
CID 102503307

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate?
The IUPAC name of (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate (CID 100914145) is (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate is C=Cc1ccc(COC(=O)c2cc(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c(OCc3ccc(OCCCCCCCCCCCCCC)cc3)c2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate?
The InChIKey is HHPSJBBDGLPLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H116O8/c1-5-9-12-15-18-21-24-27-30-33-36-39-58-81-73-52-46-69(47-53-73)63-84-76-61-72(79(80)87-66-68-44-42-67(8-4)43-45-68)62-77(85-64-70-48-54-74(55-49-70)82-59-40-37-34-31-28-25-22-19-16-13-10-6-2)78(76)86-65-71-50-56-75(57-51-71)83-60-41-38-35-32-29-26-23-20-17-14-11-7-3/h8,42-57,61-62H,4-7,9-41,58-60,63-66H2,1-3H3.
What are the key properties of (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate?
(4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate has a molecular weight of 1193.79 g/mol, XLogP of 23.66, 55 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)methyl 3,4,5-tris[(4-tetradecoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 100914145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).