octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate

C29H50O3 — CID 151978690

IUPACoctan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCC(CC)OC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1C(C)(C)C
InChIInChI=1S/C29H50O3/c1-8-12-15-17-24(11-4)32-26(30)20-19-22-21-23(16-13-9-2)28(31)25(18-14-10-3)27(22)29(5,6)7/h21,24,31H,8-20H2,1-7H3
InChIKeyUCFBEQBFFMNURL-UHFFFAOYSA-N
MW446.72 g/mol
LogP8.21
Rot. Bonds15

About octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate

octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 151978690) has the molecular formula C29H50O3 and a molecular weight of 446.72 g/mol. Its IUPAC name is octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameoctan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate
PubChem CID151978690
Molecular FormulaC29H50O3
Molecular Weight446.72 g/mol
Exact Mass446.38
IUPAC Nameoctan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate
SMILESCCCCCC(CC)OC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1C(C)(C)C
InChIInChI=1S/C29H50O3/c1-8-12-15-17-24(11-4)32-26(30)20-19-22-21-23(16-13-9-2)28(31)25(18-14-10-3)27(22)29(5,6)7/h21,24,31H,8-20H2,1-7H3
InChIKeyUCFBEQBFFMNURL-UHFFFAOYSA-N
XLogP8.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.72
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dioctan-3-yl butanedioate
CID 22101652
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
tetradecan-3-yl butanoate
CID 551228
octan-3-yl octanoate
CID 22035452
dodecan-3-yl pentadecanoate
CID 54131907
6-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyloxy]octan-2-yl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101320184
nonan-5-yl 3-(3,5-diethyl-4-hydroxyphenyl)propanoate
CID 59929493
sodium 4-octan-3-yloxy-4-oxobutanoate
CID 23707009
tetradecan-4-yl 3-phenylpropanoate
CID 591386
(3,4-ditert-butyl-2-hydroxy-5-octadecylphenyl) propanoate
CID 142703333

Frequently Asked Questions

What is the IUPAC name of octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate (CID 151978690) is octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate is CCCCCC(CC)OC(=O)CCc1cc(CCCC)c(O)c(CCCC)c1C(C)(C)C.
What is the InChIKey of octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is UCFBEQBFFMNURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3/c1-8-12-15-17-24(11-4)32-26(30)20-19-22-21-23(16-13-9-2)28(31)25(18-14-10-3)27(22)29(5,6)7/h21,24,31H,8-20H2,1-7H3.
What are the key properties of octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate?
octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 446.72 g/mol, XLogP of 8.21, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-3-yl 3-(3,5-dibutyl-2-tert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 151978690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).