[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

C58H72O12 — CID 57143193

IUPAC[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H72O12/c1-3-53(59)65-41-21-17-13-9-5-7-11-15-19-39-63-51-35-31-47(32-36-51)45-23-27-49(28-24-45)55(61)69-57-58(68-44-43-67-57)70-56(62)50-29-25-46(26-30-50)48-33-37-52(38-34-48)64-40-20-16-12-8-6-10-14-18-22-42-66-54(60)4-2/h3-4,23-38,57-58H,1-2,5-22,39-44H2
InChIKeyZCQCVEIQPZLFHZ-UHFFFAOYSA-N
MW961.20 g/mol
LogP12.97
Rot. Bonds34

About [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate

[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (PubChem CID 57143193) has the molecular formula C58H72O12 and a molecular weight of 961.20 g/mol. Its IUPAC name is [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.

Molecular Properties

Compound Name[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
PubChem CID57143193
Molecular FormulaC58H72O12
Molecular Weight961.20 g/mol
Exact Mass960.50
IUPAC Name[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C58H72O12/c1-3-53(59)65-41-21-17-13-9-5-7-11-15-19-39-63-51-35-31-47(32-36-51)45-23-27-49(28-24-45)55(61)69-57-58(68-44-43-67-57)70-56(62)50-29-25-46(26-30-50)48-33-37-52(38-34-48)64-40-20-16-12-8-6-10-14-18-22-42-66-54(60)4-2/h3-4,23-38,57-58H,1-2,5-22,39-44H2
InChIKeyZCQCVEIQPZLFHZ-UHFFFAOYSA-N
XLogP12.97
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500961.20
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

[(2S,3S)-3-[4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 70118496
[3-[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]benzoate
CID 57102695
[(2S,3S)-3-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
CID 70120219
[(2S,3S)-3-[2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carbonyl]oxy-1,4-dioxan-2-yl] 2-[4-(8-prop-2-enoyloxyoctoxy)phenyl]pyrimidine-5-carboxylate
CID 70117320
12-[4-[4-[[(2S,3S)-3-[[4-[4-(12-prop-2-enoyloxydodecoxy)phenyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]phenoxy]dodecyl prop-2-enoate
CID 22940542
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[(3R,3aR,6R,6aR)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 66690293
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
methyl 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 58785395
[4-(6-prop-2-enoyloxyhexoxy)benzoyl] 4-phenylbenzoate
CID 174791572
6-[4-(4-acetylphenyl)phenoxy]hexyl prop-2-enoate
CID 20588637

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The IUPAC name of [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate (CID 57143193) is [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate.
What is the SMILES notation for [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The canonical SMILES for [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(-c2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(-c4ccc(OCCCCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
The InChIKey is ZCQCVEIQPZLFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H72O12/c1-3-53(59)65-41-21-17-13-9-5-7-11-15-19-39-63-51-35-31-47(32-36-51)45-23-27-49(28-24-45)55(61)69-57-58(68-44-43-67-57)70-56(62)50-29-25-46(26-30-50)48-33-37-52(38-34-48)64-40-20-16-12-8-6-10-14-18-22-42-66-54(60)4-2/h3-4,23-38,57-58H,1-2,5-22,39-44H2.
What are the key properties of [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate?
[3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate has a molecular weight of 961.20 g/mol, XLogP of 12.97, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[4-(11-prop-2-enoyloxyundecoxy)phenyl]benzoate is sourced from PubChem (CID 57143193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).