2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid

C31H46O4 — CID 69306762

IUPAC2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
SMILESCCCCc1cc(C(C)(C(=O)O)c2cc(CCCC)c(O)c(CCCC)c2)cc(CCCC)c1O
InChIInChI=1S/C31H46O4/c1-6-10-14-22-18-26(19-23(28(22)32)15-11-7-2)31(5,30(34)35)27-20-24(16-12-8-3)29(33)25(21-27)17-13-9-4/h18-21,32-33H,6-17H2,1-5H3,(H,34,35)
InChIKeyKFXCIVWTMVZYPM-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.86
Rot. Bonds15

About 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid

2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid (PubChem CID 69306762) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
PubChem CID69306762
Molecular FormulaC31H46O4
Molecular Weight482.71 g/mol
Exact Mass482.34
IUPAC Name2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid
SMILESCCCCc1cc(C(C)(C(=O)O)c2cc(CCCC)c(O)c(CCCC)c2)cc(CCCC)c1O
InChIInChI=1S/C31H46O4/c1-6-10-14-22-18-26(19-23(28(22)32)15-11-7-2)31(5,30(34)35)27-20-24(16-12-8-3)29(33)25(21-27)17-13-9-4/h18-21,32-33H,6-17H2,1-5H3,(H,34,35)
InChIKeyKFXCIVWTMVZYPM-UHFFFAOYSA-N
XLogP7.86
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-4-(2-phenylpropan-2-yl)-6-propylphenol
CID 66879504
2,2-bis(4-hydroxy-3-propylphenyl)propanoic acid
CID 139823282
2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
CID 175007618
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-butyl-6-[1-[3-butyl-2-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl]-4-(2-methylbutan-2-yl)phenol
CID 18781595
4-butyl-2,6-didodecylphenol
CID 66619638
2-butyl-4-ethyl-6-propylphenol
CID 66988794
2,6-dibutyl-4-nitrophenol
CID 54366619
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
4-[3-carboxy-4-(3,5-dibutyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-dibutyl-4-hydroxyphenyl)methyl]butanoic acid
CID 23049838
tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane
CID 158855452

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid (CID 69306762) is 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid is CCCCc1cc(C(C)(C(=O)O)c2cc(CCCC)c(O)c(CCCC)c2)cc(CCCC)c1O.
What is the InChIKey of 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid?
The InChIKey is KFXCIVWTMVZYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-6-10-14-22-18-26(19-23(28(22)32)15-11-7-2)31(5,30(34)35)27-20-24(16-12-8-3)29(33)25(21-27)17-13-9-4/h18-21,32-33H,6-17H2,1-5H3,(H,34,35).
What are the key properties of 2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid?
2,2-bis(3,5-dibutyl-4-hydroxyphenyl)propanoic acid has a molecular weight of 482.71 g/mol, XLogP of 7.86, 15 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-dibutyl-4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 69306762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).