(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate

C78H122O8 — CID 100914134

IUPAC(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2ccc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1
InChIInChI=1S/C78H122O8/c1-6-11-15-19-23-27-31-35-39-43-57-80-72-54-51-69(61-75(72)82-59-45-41-37-33-29-25-21-17-13-8-3)65-84-74-56-53-71(78(79)86-64-68-49-47-67(10-5)48-50-68)63-77(74)85-66-70-52-55-73(81-58-44-40-36-32-28-24-20-16-12-7-2)76(62-70)83-60-46-42-38-34-30-26-22-18-14-9-4/h10,47-56,61-63H,5-9,11-46,57-60,64-66H2,1-4H3
InChIKeyULUOUNCIDLYYKP-UHFFFAOYSA-N
MW1187.83 g/mol
LogP24.04
Rot. Bonds58

About (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate

(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate (PubChem CID 100914134) has the molecular formula C78H122O8 and a molecular weight of 1187.83 g/mol. Its IUPAC name is (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate.

Molecular Properties

Compound Name(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
PubChem CID100914134
Molecular FormulaC78H122O8
Molecular Weight1187.83 g/mol
Exact Mass1186.91
IUPAC Name(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate
SMILESC=Cc1ccc(COC(=O)c2ccc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1
InChIInChI=1S/C78H122O8/c1-6-11-15-19-23-27-31-35-39-43-57-80-72-54-51-69(61-75(72)82-59-45-41-37-33-29-25-21-17-13-8-3)65-84-74-56-53-71(78(79)86-64-68-49-47-67(10-5)48-50-68)63-77(74)85-66-70-52-55-73(81-58-44-40-36-32-28-24-20-16-12-7-2)76(62-70)83-60-46-42-38-34-30-26-22-18-14-9-4/h10,47-56,61-63H,5-9,11-46,57-60,64-66H2,1-4H3
InChIKeyULUOUNCIDLYYKP-UHFFFAOYSA-N
XLogP24.04
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds58
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001187.83
LogP ≤ 524.04
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-tetradecoxyphenyl)methoxy]benzoate
CID 100914145
hexyl 4-ethenylbenzoate
CID 12541506
bis[(4-ethenylphenyl)methyl] benzene-1,3-dicarboxylate
CID 71422704
octyl 4-dodecoxy-3-(8-hydroxydodecoxy)benzoate
CID 141363618
2-methoxyethyl 4-[3,5-bis[[4-[[3,4-bis[(4-dodecoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]phenyl]benzoate
CID 102089423
2-(2-hydroxyethoxy)ethyl 4-[[3,5-bis[[3,4-bis[(4-hexoxyphenyl)methoxy]phenyl]methoxy]phenyl]methoxy]benzoate
CID 102411642
(3-methoxy-4-propoxyphenyl)methyl 4-(methoxymethyl)benzoate
CID 78791179
3,4-di(tridecoxy)benzoic acid
CID 66940296
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
(3,4-didecoxyphenyl)methyl 3-[(3,4-didecoxyphenyl)methoxy]-2,2-bis[(3,4-didecoxyphenyl)methoxymethyl]propanoate
CID 100970911
4-octoxy-3-undec-10-enoxybenzoic acid
CID 43833889
1-(3,4-diheptoxyphenyl)ethanone
CID 23127596

Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate?
The IUPAC name of (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate (CID 100914134) is (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate.
What is the SMILES notation for (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate?
The canonical SMILES for (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate is C=Cc1ccc(COC(=O)c2ccc(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c(OCc3ccc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c3)c2)cc1.
What is the InChIKey of (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate?
The InChIKey is ULUOUNCIDLYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H122O8/c1-6-11-15-19-23-27-31-35-39-43-57-80-72-54-51-69(61-75(72)82-59-45-41-37-33-29-25-21-17-13-8-3)65-84-74-56-53-71(78(79)86-64-68-49-47-67(10-5)48-50-68)63-77(74)85-66-70-52-55-73(81-58-44-40-36-32-28-24-20-16-12-7-2)76(62-70)83-60-46-42-38-34-30-26-22-18-14-9-4/h10,47-56,61-63H,5-9,11-46,57-60,64-66H2,1-4H3.
What are the key properties of (4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate?
(4-ethenylphenyl)methyl 3,4-bis[(3,4-didodecoxyphenyl)methoxy]benzoate has a molecular weight of 1187.83 g/mol, XLogP of 24.04, 58 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-bis[(3,4-didodecoxyphenyl)methoxy]benzoate is sourced from PubChem (CID 100914134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).