2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate

C70H98O16 — CID 118443282

IUPAC2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C70H98O16/c1-61(2,3)47-37-43(27-31-51(47)79-57(73)83-65(13,14)15)69(25,44-28-32-52(48(38-44)62(4,5)6)80-58(74)84-66(16,17)18)41-55(71)77-35-36-78-56(72)42-70(26,45-29-33-53(49(39-45)63(7,8)9)81-59(75)85-67(19,20)21)46-30-34-54(50(40-46)64(10,11)12)82-60(76)86-68(22,23)24/h27-34,37-40H,35-36,41-42H2,1-26H3
InChIKeyMZUKEUQWHZCMNI-UHFFFAOYSA-N
MW1195.54 g/mol
LogP17.31
Rot. Bonds15

About 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate

2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate (PubChem CID 118443282) has the molecular formula C70H98O16 and a molecular weight of 1195.54 g/mol. Its IUPAC name is 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate.

Molecular Properties

Compound Name2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate
PubChem CID118443282
Molecular FormulaC70H98O16
Molecular Weight1195.54 g/mol
Exact Mass1194.69
IUPAC Name2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate
SMILESCC(C)(C)OC(=O)Oc1ccc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C
InChIInChI=1S/C70H98O16/c1-61(2,3)47-37-43(27-31-51(47)79-57(73)83-65(13,14)15)69(25,44-28-32-52(48(38-44)62(4,5)6)80-58(74)84-66(16,17)18)41-55(71)77-35-36-78-56(72)42-70(26,45-29-33-53(49(39-45)63(7,8)9)81-59(75)85-67(19,20)21)46-30-34-54(50(40-46)64(10,11)12)82-60(76)86-68(22,23)24/h27-34,37-40H,35-36,41-42H2,1-26H3
InChIKeyMZUKEUQWHZCMNI-UHFFFAOYSA-N
XLogP17.31
TPSA194.72 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.54
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate?
The IUPAC name of 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate (CID 118443282) is 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate.
What is the SMILES notation for 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate?
The canonical SMILES for 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate is CC(C)(C)OC(=O)Oc1ccc(C(C)(CC(=O)OCCOC(=O)CC(C)(c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)c2ccc(OC(=O)OC(C)(C)C)c(C(C)(C)C)c2)cc1C(C)(C)C.
What is the InChIKey of 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate?
The InChIKey is MZUKEUQWHZCMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H98O16/c1-61(2,3)47-37-43(27-31-51(47)79-57(73)83-65(13,14)15)69(25,44-28-32-52(48(38-44)62(4,5)6)80-58(74)84-66(16,17)18)41-55(71)77-35-36-78-56(72)42-70(26,45-29-33-53(49(39-45)63(7,8)9)81-59(75)85-67(19,20)21)46-30-34-54(50(40-46)64(10,11)12)82-60(76)86-68(22,23)24/h27-34,37-40H,35-36,41-42H2,1-26H3.
What are the key properties of 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate?
2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate has a molecular weight of 1195.54 g/mol, XLogP of 17.31, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoyloxy]ethyl 3,3-bis[3-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]butanoate is sourced from PubChem (CID 118443282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).