1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione

C73H108O12 — CID 57126934

IUPAC1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione
SMILESCC(C)(C)c1cc(CCC(O)C(=O)C(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C73H108O12/c1-65(2,3)45-33-41(34-46(57(45)78)66(4,5)6)25-29-53(74)61(82)73(62(83)54(75)30-26-42-35-47(67(7,8)9)58(79)48(36-42)68(10,11)12,63(84)55(76)31-27-43-37-49(69(13,14)15)59(80)50(38-43)70(16,17)18)64(85)56(77)32-28-44-39-51(71(19,20)21)60(81)52(40-44)72(22,23)24/h33-40,53-56,74-81H,25-32H2,1-24H3
InChIKeyLNCYRMGKDKFMNC-UHFFFAOYSA-N
MW1177.65 g/mol
LogP13.43
Rot. Bonds20

About 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione

1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione (PubChem CID 57126934) has the molecular formula C73H108O12 and a molecular weight of 1177.65 g/mol. Its IUPAC name is 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione.

Molecular Properties

Compound Name1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione
PubChem CID57126934
Molecular FormulaC73H108O12
Molecular Weight1177.65 g/mol
Exact Mass1176.78
IUPAC Name1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione
SMILESCC(C)(C)c1cc(CCC(O)C(=O)C(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C73H108O12/c1-65(2,3)45-33-41(34-46(57(45)78)66(4,5)6)25-29-53(74)61(82)73(62(83)54(75)30-26-42-35-47(67(7,8)9)58(79)48(36-42)68(10,11)12,63(84)55(76)31-27-43-37-49(69(13,14)15)59(80)50(38-43)70(16,17)18)64(85)56(77)32-28-44-39-51(71(19,20)21)60(81)52(40-44)72(22,23)24/h33-40,53-56,74-81H,25-32H2,1-24H3
InChIKeyLNCYRMGKDKFMNC-UHFFFAOYSA-N
XLogP13.43
TPSA230.12 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001177.65
LogP ≤ 513.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione with MolForge

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Related Compounds

2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
(3R,5R)-7-(3,5-ditert-butyl-4-hydroxyphenyl)-3,5-dihydroxyheptanoic acid
CID 15042016
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 3810668
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanamide;2-methylpropane
CID 143771604
acetic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 162335538
tris(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);ethene
CID 159818911
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-4-en-3-one
CID 54568273
2,2-bis(hydroxymethyl)propane-1,3-diol;tetrakis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid)
CID 53442841
4-(3,5-ditert-butyl-4-hydroxyphenyl)butan-2-yl 3-sulfanylpropanoate
CID 54480918
3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;ethene;methane
CID 159967546
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
4-butyl-2,6-ditert-butylphenol
CID 158079570

Frequently Asked Questions

What is the IUPAC name of 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione?
The IUPAC name of 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione (CID 57126934) is 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione.
What is the SMILES notation for 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione?
The canonical SMILES for 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione is CC(C)(C)c1cc(CCC(O)C(=O)C(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)C(=O)C(O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione?
The InChIKey is LNCYRMGKDKFMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H108O12/c1-65(2,3)45-33-41(34-46(57(45)78)66(4,5)6)25-29-53(74)61(82)73(62(83)54(75)30-26-42-35-47(67(7,8)9)58(79)48(36-42)68(10,11)12,63(84)55(76)31-27-43-37-49(69(13,14)15)59(80)50(38-43)70(16,17)18)64(85)56(77)32-28-44-39-51(71(19,20)21)60(81)52(40-44)72(22,23)24/h33-40,53-56,74-81H,25-32H2,1-24H3.
What are the key properties of 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione?
1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione has a molecular weight of 1177.65 g/mol, XLogP of 13.43, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-bis(3,5-ditert-butyl-4-hydroxyphenyl)-5,5-bis[4-(3,5-ditert-butyl-4-hydroxyphenyl)-2-hydroxybutanoyl]-3,7-dihydroxynonane-4,6-dione is sourced from PubChem (CID 57126934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).