4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate

C23H39NO5 — CID 88599842

IUPAC4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCCCCOCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H39NO5/c1-22(2,3)18-15-17(16-19(20(18)26)23(4,5)6)24-21(27)29-14-10-9-13-28-12-8-7-11-25/h15-16,25-26H,7-14H2,1-6H3,(H,24,27)
InChIKeyIYQWQVCEZHAVGF-UHFFFAOYSA-N
MW409.57 g/mol
LogP5.11
Rot. Bonds10

About 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate

4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate (PubChem CID 88599842) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate.

Molecular Properties

Compound Name4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate
PubChem CID88599842
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Name4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate
SMILESCC(C)(C)c1cc(NC(=O)OCCCCOCCCCO)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H39NO5/c1-22(2,3)18-15-17(16-19(20(18)26)23(4,5)6)24-21(27)29-14-10-9-13-28-12-8-7-11-25/h15-16,25-26H,7-14H2,1-6H3,(H,24,27)
InChIKeyIYQWQVCEZHAVGF-UHFFFAOYSA-N
XLogP5.11
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 88821309
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
octyl N-(3,4,5-trihydroxyphenyl)carbamate
CID 11044693
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
2-(2-hydroxyethoxy)ethyl N-(3,5-dimethylphenyl)carbamate
CID 140960691
N-(3,5-ditert-butyl-4-hydroxyphenyl)-10-hydrazinyl-10-oxodecanamide
CID 19902400
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2,6-ditert-butyl-4-(2-hydroxyethylamino)phenol
CID 86228847
N-(3,5-ditert-butyl-4-hydroxyphenyl)octanamide
CID 14988663
bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl] propanedioate
CID 54266161
butyl (3,5-ditert-butyl-4-hydroxyphenyl)methyl carbonate
CID 87837338
2,6-ditert-butyl-4-(3-hydroxypropoxymethyl)-3-methylphenol
CID 21199265

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate?
The IUPAC name of 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate (CID 88599842) is 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate.
What is the SMILES notation for 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate?
The canonical SMILES for 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate is CC(C)(C)c1cc(NC(=O)OCCCCOCCCCO)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate?
The InChIKey is IYQWQVCEZHAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO5/c1-22(2,3)18-15-17(16-19(20(18)26)23(4,5)6)24-21(27)29-14-10-9-13-28-12-8-7-11-25/h15-16,25-26H,7-14H2,1-6H3,(H,24,27).
What are the key properties of 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate?
4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate has a molecular weight of 409.57 g/mol, XLogP of 5.11, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutoxy)butyl N-(3,5-ditert-butyl-4-hydroxyphenyl)carbamate is sourced from PubChem (CID 88599842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).