[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate

C66H106N4O12 — CID 88841953

IUPAC[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate
SMILESC/C(=C/C(=O)OCc1cc(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)c(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)cc1COC(=O)/C=C(/C)OC1CC(C)(C)N(C)C(C)(C)C1)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C66H106N4O12/c1-43(79-51-31-59(5,6)67(21)60(7,8)32-51)25-55(71)75-39-47-29-49(41-77-57(73)27-45(3)81-53-35-63(13,14)69(23)64(15,16)36-53)50(42-78-58(74)28-46(4)82-54-37-65(17,18)70(24)66(19,20)38-54)30-48(47)40-76-56(72)26-44(2)80-52-33-61(9,10)68(22)62(11,12)34-52/h25-30,51-54H,31-42H2,1-24H3/b43-25-,44-26-,45-27-,46-28-
InChIKeyHJLLCQFAPQIXPG-AGLPNZLHSA-N
MW1147.59 g/mol
LogP12.15
Rot. Bonds20

About [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate

[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate (PubChem CID 88841953) has the molecular formula C66H106N4O12 and a molecular weight of 1147.59 g/mol. Its IUPAC name is [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate.

Molecular Properties

Compound Name[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate
PubChem CID88841953
Molecular FormulaC66H106N4O12
Molecular Weight1147.59 g/mol
Exact Mass1146.78
IUPAC Name[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate
SMILESC/C(=C/C(=O)OCc1cc(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)c(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)cc1COC(=O)/C=C(/C)OC1CC(C)(C)N(C)C(C)(C)C1)OC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C66H106N4O12/c1-43(79-51-31-59(5,6)67(21)60(7,8)32-51)25-55(71)75-39-47-29-49(41-77-57(73)27-45(3)81-53-35-63(13,14)69(23)64(15,16)36-53)50(42-78-58(74)28-46(4)82-54-37-65(17,18)70(24)66(19,20)38-54)30-48(47)40-76-56(72)26-44(2)80-52-33-61(9,10)68(22)62(11,12)34-52/h25-30,51-54H,31-42H2,1-24H3/b43-25-,44-26-,45-27-,46-28-
InChIKeyHJLLCQFAPQIXPG-AGLPNZLHSA-N
XLogP12.15
TPSA155.08 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.59
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate?
The IUPAC name of [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate (CID 88841953) is [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate.
What is the SMILES notation for [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate?
The canonical SMILES for [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate is C/C(=C/C(=O)OCc1cc(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)c(COC(=O)/C=C(/C)OC2CC(C)(C)N(C)C(C)(C)C2)cc1COC(=O)/C=C(/C)OC1CC(C)(C)N(C)C(C)(C)C1)OC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate?
The InChIKey is HJLLCQFAPQIXPG-AGLPNZLHSA-N. The full InChI is InChI=1S/C66H106N4O12/c1-43(79-51-31-59(5,6)67(21)60(7,8)32-51)25-55(71)75-39-47-29-49(41-77-57(73)27-45(3)81-53-35-63(13,14)69(23)64(15,16)36-53)50(42-78-58(74)28-46(4)82-54-37-65(17,18)70(24)66(19,20)38-54)30-48(47)40-76-56(72)26-44(2)80-52-33-61(9,10)68(22)62(11,12)34-52/h25-30,51-54H,31-42H2,1-24H3/b43-25-,44-26-,45-27-,46-28-.
What are the key properties of [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate?
[2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate has a molecular weight of 1147.59 g/mol, XLogP of 12.15, 20 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-tris[[(Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoyl]oxymethyl]phenyl]methyl (Z)-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybut-2-enoate is sourced from PubChem (CID 88841953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).