4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

C36H56O5 — CID 88821309

IUPAC4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
SMILESCC(C)(C)c1cc(C(C)(CC(=O)OCCCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H56O5/c1-32(2,3)25-18-23(19-26(30(25)39)33(4,5)6)36(13,22-29(38)41-17-15-14-16-37)24-20-27(34(7,8)9)31(40)28(21-24)35(10,11)12/h18-21,37,39-40H,14-17,22H2,1-13H3
InChIKeyFRDPBPWBVXLIDG-UHFFFAOYSA-N
MW568.84 g/mol
LogP8.30
Rot. Bonds8

About 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate

4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (PubChem CID 88821309) has the molecular formula C36H56O5 and a molecular weight of 568.84 g/mol. Its IUPAC name is 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.

Molecular Properties

Compound Name4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
PubChem CID88821309
Molecular FormulaC36H56O5
Molecular Weight568.84 g/mol
Exact Mass568.41
IUPAC Name4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
SMILESCC(C)(C)c1cc(C(C)(CC(=O)OCCCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H56O5/c1-32(2,3)25-18-23(19-26(30(25)39)33(4,5)6)36(13,22-29(38)41-17-15-14-16-37)24-20-27(34(7,8)9)31(40)28(21-24)35(10,11)12/h18-21,37,39-40H,14-17,22H2,1-13H3
InChIKeyFRDPBPWBVXLIDG-UHFFFAOYSA-N
XLogP8.30
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.84
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

octyl 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoate
CID 151797851
4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate
CID 88599842
butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87081558
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 87393246
3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
CID 88821421
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
10-methylundecyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54498839
6-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethylperoxy]hexyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 54265100
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The IUPAC name of 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate (CID 88821309) is 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate.
What is the SMILES notation for 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The canonical SMILES for 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is CC(C)(C)c1cc(C(C)(CC(=O)OCCCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
The InChIKey is FRDPBPWBVXLIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56O5/c1-32(2,3)25-18-23(19-26(30(25)39)33(4,5)6)36(13,22-29(38)41-17-15-14-16-37)24-20-27(34(7,8)9)31(40)28(21-24)35(10,11)12/h18-21,37,39-40H,14-17,22H2,1-13H3.
What are the key properties of 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate?
4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate has a molecular weight of 568.84 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate is sourced from PubChem (CID 88821309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).