[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate

C46H60O10 — CID 70119068

IUPAC[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H60O10/c1-3-41(47)51-29-5-7-33-9-13-35(14-10-33)17-19-37-21-25-39(26-22-37)43(49)55-45-46(54-32-31-53-45)56-44(50)40-27-23-38(24-28-40)20-18-36-15-11-34(12-16-36)8-6-30-52-42(48)4-2/h3-4,21-28,33-36,45-46H,1-2,5-20,29-32H2
InChIKeyIKWOYFUBSKVMKK-UHFFFAOYSA-N
MW772.98 g/mol
LogP8.90
Rot. Bonds20

About [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate

[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate (PubChem CID 70119068) has the molecular formula C46H60O10 and a molecular weight of 772.98 g/mol. Its IUPAC name is [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate.

Molecular Properties

Compound Name[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
PubChem CID70119068
Molecular FormulaC46H60O10
Molecular Weight772.98 g/mol
Exact Mass772.42
IUPAC Name[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
SMILESC=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1
InChIInChI=1S/C46H60O10/c1-3-41(47)51-29-5-7-33-9-13-35(14-10-33)17-19-37-21-25-39(26-22-37)43(49)55-45-46(54-32-31-53-45)56-44(50)40-27-23-38(24-28-40)20-18-36-15-11-34(12-16-36)8-6-30-52-42(48)4-2/h3-4,21-28,33-36,45-46H,1-2,5-20,29-32H2
InChIKeyIKWOYFUBSKVMKK-UHFFFAOYSA-N
XLogP8.90
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.98
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

3-[4-[2-[4-[[(2S,3S)-3-[[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]phenyl]methoxy]-1,4-dioxan-2-yl]oxymethyl]phenyl]ethyl]cyclohexyl]propyl prop-2-enoate
CID 70118655
[(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
[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
[(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
(2-cyanophenyl) 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate
CID 67676741
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70118742
[(2R,3R)-3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 67660691
[(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
[4-fluoro-2-[4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoyl]oxyphenyl] 4-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]benzoate
CID 18979607
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The IUPAC name of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate (CID 70119068) is [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate.
What is the SMILES notation for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The canonical SMILES for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate is C=CC(=O)OCCCC1CCC(CCc2ccc(C(=O)OC3OCCOC3OC(=O)c3ccc(CCC4CCC(CCCOC(=O)C=C)CC4)cc3)cc2)CC1.
What is the InChIKey of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
The InChIKey is IKWOYFUBSKVMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60O10/c1-3-41(47)51-29-5-7-33-9-13-35(14-10-33)17-19-37-21-25-39(26-22-37)43(49)55-45-46(54-32-31-53-45)56-44(50)40-27-23-38(24-28-40)20-18-36-15-11-34(12-16-36)8-6-30-52-42(48)4-2/h3-4,21-28,33-36,45-46H,1-2,5-20,29-32H2.
What are the key properties of [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate?
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate has a molecular weight of 772.98 g/mol, XLogP of 8.90, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]benzoate is sourced from PubChem (CID 70119068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).