2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate

C37H58O5 — CID 87081559

IUPAC2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate
SMILESCCC(C(=O)OCCO)C(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H58O5/c1-15-25(32(41)42-18-17-38)37(16-2,23-19-26(33(3,4)5)30(39)27(20-23)34(6,7)8)24-21-28(35(9,10)11)31(40)29(22-24)36(12,13)14/h19-22,25,38-40H,15-18H2,1-14H3
InChIKeyPTWWOCOKDHGNOM-UHFFFAOYSA-N
MW582.87 g/mol
LogP8.55
Rot. Bonds8

About 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate

2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate (PubChem CID 87081559) has the molecular formula C37H58O5 and a molecular weight of 582.87 g/mol. Its IUPAC name is 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate
PubChem CID87081559
Molecular FormulaC37H58O5
Molecular Weight582.87 g/mol
Exact Mass582.43
IUPAC Name2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate
SMILESCCC(C(=O)OCCO)C(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C37H58O5/c1-15-25(32(41)42-18-17-38)37(16-2,23-19-26(33(3,4)5)30(39)27(20-23)34(6,7)8)24-21-28(35(9,10)11)31(40)29(22-24)36(12,13)14/h19-22,25,38-40H,15-18H2,1-14H3
InChIKeyPTWWOCOKDHGNOM-UHFFFAOYSA-N
XLogP8.55
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.87
LogP ≤ 58.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87081558
2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 87393246
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2-hydroxyethyl 3-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanyl]propanoate
CID 57172607
2-[2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetyl]oxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 87082508
4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 88821309
heptyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87087566
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-bis(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 156896288
bis(3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid);2-ethoxyethanol
CID 87433847
dodecyl 2-(3,5-ditert-butyl-2-hydroxyphenyl)propanoate
CID 152708810
2,3,4-trihydroxybutyl 2-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 175593103

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate?
The IUPAC name of 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate (CID 87081559) is 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate.
What is the SMILES notation for 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate?
The canonical SMILES for 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate is CCC(C(=O)OCCO)C(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate?
The InChIKey is PTWWOCOKDHGNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O5/c1-15-25(32(41)42-18-17-38)37(16-2,23-19-26(33(3,4)5)30(39)27(20-23)34(6,7)8)24-21-28(35(9,10)11)31(40)29(22-24)36(12,13)14/h19-22,25,38-40H,15-18H2,1-14H3.
What are the key properties of 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate?
2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate has a molecular weight of 582.87 g/mol, XLogP of 8.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate is sourced from PubChem (CID 87081559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).