2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid

C30H44O4 — CID 3084235

IUPAC2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(C(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44O4/c1-27(2,3)19-13-17(14-20(24(19)31)28(4,5)6)23(26(33)34)18-15-21(29(7,8)9)25(32)22(16-18)30(10,11)12/h13-16,23,31-32H,1-12H3,(H,33,34)
InChIKeyYKROJXPZFTZLDK-UHFFFAOYSA-N
MW468.68 g/mol
LogP7.50
Rot. Bonds3

About 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid

2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid (PubChem CID 3084235) has the molecular formula C30H44O4 and a molecular weight of 468.68 g/mol. Its IUPAC name is 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
PubChem CID3084235
Molecular FormulaC30H44O4
Molecular Weight468.68 g/mol
Exact Mass468.32
IUPAC Name2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid
SMILESCC(C)(C)c1cc(C(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H44O4/c1-27(2,3)19-13-17(14-20(24(19)31)28(4,5)6)23(26(33)34)18-15-21(29(7,8)9)25(32)22(16-18)30(10,11)12/h13-16,23,31-32H,1-12H3,(H,33,34)
InChIKeyYKROJXPZFTZLDK-UHFFFAOYSA-N
XLogP7.50
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 57.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The IUPAC name of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid (CID 3084235) is 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid.
What is the SMILES notation for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The canonical SMILES for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid is CC(C)(C)c1cc(C(C(=O)O)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-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
The InChIKey is YKROJXPZFTZLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44O4/c1-27(2,3)19-13-17(14-20(24(19)31)28(4,5)6)23(26(33)34)18-15-21(29(7,8)9)25(32)22(16-18)30(10,11)12/h13-16,23,31-32H,1-12H3,(H,33,34).
What are the key properties of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid?
2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid has a molecular weight of 468.68 g/mol, XLogP of 7.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)acetic acid is sourced from PubChem (CID 3084235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).