3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol

C28H42O6 — CID 88821421

IUPAC3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
SMILESCC(C)(C)c1cc(C(C)(CC(=O)O)c2ccc(O)c(C(C)(C)C)c2)ccc1O.OCCCCO
InChIInChI=1S/C24H32O4.C4H10O2/c1-22(2,3)17-12-15(8-10-19(17)25)24(7,14-21(27)28)16-9-11-20(26)18(13-16)23(4,5)6;5-3-1-2-4-6/h8-13,25-26H,14H2,1-7H3,(H,27,28);5-6H,1-4H2
InChIKeyHCVUKFPIBAPGJR-UHFFFAOYSA-N
MW474.64 g/mol
LogP5.22
Rot. Bonds7

About 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol

3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol (PubChem CID 88821421) has the molecular formula C28H42O6 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol.

Molecular Properties

Compound Name3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
PubChem CID88821421
Molecular FormulaC28H42O6
Molecular Weight474.64 g/mol
Exact Mass474.30
IUPAC Name3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol
SMILESCC(C)(C)c1cc(C(C)(CC(=O)O)c2ccc(O)c(C(C)(C)C)c2)ccc1O.OCCCCO
InChIInChI=1S/C24H32O4.C4H10O2/c1-22(2,3)17-12-15(8-10-19(17)25)24(7,14-21(27)28)16-9-11-20(26)18(13-16)23(4,5)6;5-3-1-2-4-6/h8-13,25-26H,14H2,1-7H3,(H,27,28);5-6H,1-4H2
InChIKeyHCVUKFPIBAPGJR-UHFFFAOYSA-N
XLogP5.22
TPSA118.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 55.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol?
The IUPAC name of 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol (CID 88821421) is 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol.
What is the SMILES notation for 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol?
The canonical SMILES for 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol is CC(C)(C)c1cc(C(C)(CC(=O)O)c2ccc(O)c(C(C)(C)C)c2)ccc1O.OCCCCO.
What is the InChIKey of 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol?
The InChIKey is HCVUKFPIBAPGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O4.C4H10O2/c1-22(2,3)17-12-15(8-10-19(17)25)24(7,14-21(27)28)16-9-11-20(26)18(13-16)23(4,5)6;5-3-1-2-4-6/h8-13,25-26H,14H2,1-7H3,(H,27,28);5-6H,1-4H2.
What are the key properties of 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol?
3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol has a molecular weight of 474.64 g/mol, XLogP of 5.22, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(3-tert-butyl-4-hydroxyphenyl)butanoic acid;butane-1,4-diol is sourced from PubChem (CID 88821421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).