4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid

C21H26O5 — CID 57156927

IUPAC4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)(O)CCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26O5/c1-20(2,3)16-7-9-17(10-8-16)21(24,25)13-4-14-26-18-11-5-15(6-12-18)19(22)23/h5-12,24-25H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyNEDPCESULQXDFA-UHFFFAOYSA-N
MW358.43 g/mol
LogP3.68
Rot. Bonds7

About 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid

4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid (PubChem CID 57156927) has the molecular formula C21H26O5 and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid
PubChem CID57156927
Molecular FormulaC21H26O5
Molecular Weight358.43 g/mol
Exact Mass358.18
IUPAC Name4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid
SMILESCC(C)(C)c1ccc(C(O)(O)CCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H26O5/c1-20(2,3)16-7-9-17(10-8-16)21(24,25)13-4-14-26-18-11-5-15(6-12-18)19(22)23/h5-12,24-25H,4,13-14H2,1-3H3,(H,22,23)
InChIKeyNEDPCESULQXDFA-UHFFFAOYSA-N
XLogP3.68
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

4-[3-(4-tert-butylanilino)propoxy]benzoic acid
CID 14882817
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[(2-methylpropan-2-yl)oxy]propoxy]benzoic acid
CID 55179745
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
3-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
4-(4-tert-butylphenoxy)butanamide
CID 82041345
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
4-tert-butylbenzoic acid;copper
CID 67780260
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
4-(4-methylpentoxy)benzoic acid
CID 22645282

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid?
The IUPAC name of 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid (CID 57156927) is 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid.
What is the SMILES notation for 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid?
The canonical SMILES for 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid is CC(C)(C)c1ccc(C(O)(O)CCCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid?
The InChIKey is NEDPCESULQXDFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O5/c1-20(2,3)16-7-9-17(10-8-16)21(24,25)13-4-14-26-18-11-5-15(6-12-18)19(22)23/h5-12,24-25H,4,13-14H2,1-3H3,(H,22,23).
What are the key properties of 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid?
4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid has a molecular weight of 358.43 g/mol, XLogP of 3.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-tert-butylphenyl)-4,4-dihydroxybutoxy]benzoic acid is sourced from PubChem (CID 57156927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).