2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol

C37H60O6 — CID 175116291

IUPAC2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(O)(CC)CO
InChIInChI=1S/C31H46O4.C6H14O2/c1-27(2,3)20-14-18(15-21(24(20)32)28(4,5)6)31(13,26(34)35)19-16-22(29(7,8)9)25(33)23(17-19)30(10,11)12;1-3-6(8,4-2)5-7/h14-17,32-33H,1-13H3,(H,34,35);7-8H,3-5H2,1-2H3
InChIKeyBNZUKRAJJLNQJC-UHFFFAOYSA-N
MW600.88 g/mol
LogP8.21
Rot. Bonds6

About 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol

2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol (PubChem CID 175116291) has the molecular formula C37H60O6 and a molecular weight of 600.88 g/mol. Its IUPAC name is 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol.

Molecular Properties

Compound Name2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol
PubChem CID175116291
Molecular FormulaC37H60O6
Molecular Weight600.88 g/mol
Exact Mass600.44
IUPAC Name2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol
SMILESCC(C)(C)c1cc(C(C)(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(O)(CC)CO
InChIInChI=1S/C31H46O4.C6H14O2/c1-27(2,3)20-14-18(15-21(24(20)32)28(4,5)6)31(13,26(34)35)19-16-22(29(7,8)9)25(33)23(17-19)30(10,11)12;1-3-6(8,4-2)5-7/h14-17,32-33H,1-13H3,(H,34,35);7-8H,3-5H2,1-2H3
InChIKeyBNZUKRAJJLNQJC-UHFFFAOYSA-N
XLogP8.21
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.88
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-phenylpropanoic acid
CID 152546221
2,2-bis(3-tert-butyl-2-hydroxy-5-methylphenyl)propanoic acid
CID 88656141
butane;2-hydroxyethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87081558
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
(3,5-ditert-butyl-4-hydroxyphenyl) 3,3,3-tris(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87998164
2-(2-hydroxyethoxy)ethyl 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 87557993
2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
CID 69306762
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
CID 87112308
2-hydroxyethyl 2,2-bis(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 87393246
CID 153384878
CID 153384878

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol?
The IUPAC name of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol (CID 175116291) is 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol.
What is the SMILES notation for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol?
The canonical SMILES for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol is CC(C)(C)c1cc(C(C)(C(=O)O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCC(O)(CC)CO.
What is the InChIKey of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol?
The InChIKey is BNZUKRAJJLNQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4.C6H14O2/c1-27(2,3)20-14-18(15-21(24(20)32)28(4,5)6)31(13,26(34)35)19-16-22(29(7,8)9)25(33)23(17-19)30(10,11)12;1-3-6(8,4-2)5-7/h14-17,32-33H,1-13H3,(H,34,35);7-8H,3-5H2,1-2H3.
What are the key properties of 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol?
2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol has a molecular weight of 600.88 g/mol, XLogP of 8.21, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid;2-ethylbutane-1,2-diol is sourced from PubChem (CID 175116291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).