butane;docosyl 4-hydroxybenzoate

C33H60O3 — CID 175271638

IUPACbutane;docosyl 4-hydroxybenzoate
SMILESCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C29H50O3.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-29(31)27-22-24-28(30)25-23-27;1-3-4-2/h22-25,30H,2-21,26H2,1H3;3-4H2,1-2H3
InChIKeyIKWFUNQGLYFXFP-UHFFFAOYSA-N
MW504.84 g/mol
LogP11.18
Rot. Bonds23

About butane;docosyl 4-hydroxybenzoate

butane;docosyl 4-hydroxybenzoate (PubChem CID 175271638) has the molecular formula C33H60O3 and a molecular weight of 504.84 g/mol. Its IUPAC name is butane;docosyl 4-hydroxybenzoate.

Molecular Properties

Compound Namebutane;docosyl 4-hydroxybenzoate
PubChem CID175271638
Molecular FormulaC33H60O3
Molecular Weight504.84 g/mol
Exact Mass504.45
IUPAC Namebutane;docosyl 4-hydroxybenzoate
SMILESCCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1
InChIInChI=1S/C29H50O3.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-29(31)27-22-24-28(30)25-23-27;1-3-4-2/h22-25,30H,2-21,26H2,1H3;3-4H2,1-2H3
InChIKeyIKWFUNQGLYFXFP-UHFFFAOYSA-N
XLogP11.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.84
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;docosyl 4-hydroxybenzoate 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

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
10-(4-hydroxybenzoyl)oxydecyl 4-hydroxybenzoate
CID 3896266
6-(4-hydroxybenzoyl)oxyhexyl 4-hydroxybenzoate
CID 19881496
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984

Frequently Asked Questions

What is the IUPAC name of butane;docosyl 4-hydroxybenzoate?
The IUPAC name of butane;docosyl 4-hydroxybenzoate (CID 175271638) is butane;docosyl 4-hydroxybenzoate.
What is the SMILES notation for butane;docosyl 4-hydroxybenzoate?
The canonical SMILES for butane;docosyl 4-hydroxybenzoate is CCCC.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccc(O)cc1.
What is the InChIKey of butane;docosyl 4-hydroxybenzoate?
The InChIKey is IKWFUNQGLYFXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O3.C4H10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32-29(31)27-22-24-28(30)25-23-27;1-3-4-2/h22-25,30H,2-21,26H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;docosyl 4-hydroxybenzoate?
butane;docosyl 4-hydroxybenzoate has a molecular weight of 504.84 g/mol, XLogP of 11.18, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;docosyl 4-hydroxybenzoate is sourced from PubChem (CID 175271638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).