2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

C27H38O5 — CID 87393246

IUPAC2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(C(C)(C(=O)OCCO)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H38O5/c1-16-12-18(14-20(22(16)29)25(3,4)5)27(9,24(31)32-11-10-28)19-13-17(2)23(30)21(15-19)26(6,7)8/h12-15,28-30H,10-11H2,1-9H3
InChIKeyUAVUCWMBQMMKBX-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.15
Rot. Bonds5

About 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate

2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (PubChem CID 87393246) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
PubChem CID87393246
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
SMILESCc1cc(C(C)(C(=O)OCCO)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C27H38O5/c1-16-12-18(14-20(22(16)29)25(3,4)5)27(9,24(31)32-11-10-28)19-13-17(2)23(30)21(15-19)26(6,7)8/h12-15,28-30H,10-11H2,1-9H3
InChIKeyUAVUCWMBQMMKBX-UHFFFAOYSA-N
XLogP5.15
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.15
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-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2-[2-(2-hydroxyethoxy)ethoxy]ethyl 2,2-bis(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 156896288
2-hydroxyethyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)-2-ethylpentanoate
CID 87081559
4-hydroxybutyl 3,3-bis(3,5-ditert-butyl-4-hydroxyphenyl)butanoate
CID 88821309
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
3-tert-butyl-4-hydroxy-5-methylbenzamide
CID 139649291
2,4-ditert-butyl-6-methylphenol;ethane;ethoxyphosphane;propane
CID 142081477
2-[3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoyloxy]ethyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate;ethene;formaldehyde
CID 158902854
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
ethyl 2-(3-tert-butyl-4-hydroxy-5-methylphenyl)-2-hydroxyacetate
CID 117420045
2,6-ditert-butyl-4-(2-hydroxyethoxy)phenol
CID 22769816

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The IUPAC name of 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate (CID 87393246) is 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate.
What is the SMILES notation for 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The canonical SMILES for 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is Cc1cc(C(C)(C(=O)OCCO)c2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
The InChIKey is UAVUCWMBQMMKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-16-12-18(14-20(22(16)29)25(3,4)5)27(9,24(31)32-11-10-28)19-13-17(2)23(30)21(15-19)26(6,7)8/h12-15,28-30H,10-11H2,1-9H3.
What are the key properties of 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate?
2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate has a molecular weight of 442.60 g/mol, XLogP of 5.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate is sourced from PubChem (CID 87393246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).