3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid

C24H32O4 — CID 139605185

IUPAC3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(CO)c1cccc(C(C)(CC(=O)O)c2cccc(C(C)(C)CO)c2)c1
InChIInChI=1S/C24H32O4/c1-22(2,15-25)17-8-6-10-19(12-17)24(5,14-21(27)28)20-11-7-9-18(13-20)23(3,4)16-26/h6-13,25-26H,14-16H2,1-5H3,(H,27,28)
InChIKeyBNZKXXYSDIDZPE-UHFFFAOYSA-N
MW384.52 g/mol
LogP4.01
Rot. Bonds8

About 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid

3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid (PubChem CID 139605185) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
PubChem CID139605185
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid
SMILESCC(C)(CO)c1cccc(C(C)(CC(=O)O)c2cccc(C(C)(C)CO)c2)c1
InChIInChI=1S/C24H32O4/c1-22(2,15-25)17-8-6-10-19(12-17)24(5,14-21(27)28)20-11-7-9-18(13-20)23(3,4)16-26/h6-13,25-26H,14-16H2,1-5H3,(H,27,28)
InChIKeyBNZKXXYSDIDZPE-UHFFFAOYSA-N
XLogP4.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid?
The IUPAC name of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid (CID 139605185) is 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid?
The canonical SMILES for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid is CC(C)(CO)c1cccc(C(C)(CC(=O)O)c2cccc(C(C)(C)CO)c2)c1.
What is the InChIKey of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid?
The InChIKey is BNZKXXYSDIDZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4/c1-22(2,15-25)17-8-6-10-19(12-17)24(5,14-21(27)28)20-11-7-9-18(13-20)23(3,4)16-26/h6-13,25-26H,14-16H2,1-5H3,(H,27,28).
What are the key properties of 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid?
3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid has a molecular weight of 384.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[3-(1-hydroxy-2-methylpropan-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 139605185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).