2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

C35H54O6 — CID 87557993

IUPAC2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(C(C)(C(=O)OCCOCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H54O6/c1-31(2,3)24-18-22(19-25(28(24)37)32(4,5)6)35(13,30(39)41-17-16-40-15-14-36)23-20-26(33(7,8)9)29(38)27(21-23)34(10,11)12/h18-21,36-38H,14-17H2,1-13H3
InChIKeyLXWMBMLOQRKQOU-UHFFFAOYSA-N
MW570.81 g/mol
LogP7.15
Rot. Bonds8

About 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate

2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (PubChem CID 87557993) has the molecular formula C35H54O6 and a molecular weight of 570.81 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
PubChem CID87557993
Molecular FormulaC35H54O6
Molecular Weight570.81 g/mol
Exact Mass570.39
IUPAC Name2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILESCC(C)(C)c1cc(C(C)(C(=O)OCCOCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H54O6/c1-31(2,3)24-18-22(19-25(28(24)37)32(4,5)6)35(13,30(39)41-17-16-40-15-14-36)23-20-26(33(7,8)9)29(38)27(21-23)34(10,11)12/h18-21,36-38H,14-17H2,1-13H3
InChIKeyLXWMBMLOQRKQOU-UHFFFAOYSA-N
XLogP7.15
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.81
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate (CID 87557993) is 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is CC(C)(C)c1cc(C(C)(C(=O)OCCOCCO)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
The InChIKey is LXWMBMLOQRKQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54O6/c1-31(2,3)24-18-22(19-25(28(24)37)32(4,5)6)35(13,30(39)41-17-16-40-15-14-36)23-20-26(33(7,8)9)29(38)27(21-23)34(10,11)12/h18-21,36-38H,14-17H2,1-13H3.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate?
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate has a molecular weight of 570.81 g/mol, XLogP of 7.15, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate is sourced from PubChem (CID 87557993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).