5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate

C32H46O4 — CID 141373807

IUPAC5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
SMILESCCCCCC(CC(CC)OC(=O)c1ccc(C(C)(C)C)cc1)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H46O4/c1-9-11-12-13-28(36-30(34)24-16-20-26(21-17-24)32(6,7)8)22-27(10-2)35-29(33)23-14-18-25(19-15-23)31(3,4)5/h14-21,27-28H,9-13,22H2,1-8H3
InChIKeyAOUCAKRWAUPOIE-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.41
Rot. Bonds11

About 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate

5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate (PubChem CID 141373807) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate.

Molecular Properties

Compound Name5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
PubChem CID141373807
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
SMILESCCCCCC(CC(CC)OC(=O)c1ccc(C(C)(C)C)cc1)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H46O4/c1-9-11-12-13-28(36-30(34)24-16-20-26(21-17-24)32(6,7)8)22-27(10-2)35-29(33)23-14-18-25(19-15-23)31(3,4)5/h14-21,27-28H,9-13,22H2,1-8H3
InChIKeyAOUCAKRWAUPOIE-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate 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

diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
octan-3-yl benzoate
CID 12820016
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
[(3S)-nonan-3-yl] 4-(4-hydroxyphenyl)benzoate
CID 69223470
tridecan-5-yl 4-bromobenzoate
CID 603242
1-O-dodecyl 4-O-heptan-3-yl benzene-1,4-dicarboxylate
CID 91742372
1-[2-(4-tert-butylbenzoyl)peroxyoctadecoxycarbonyloxy]octadecan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 139901079
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
1-O-(7-methyloctyl) 4-O-octan-3-yl benzene-1,4-dicarboxylate
CID 140638026
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
CID 121293585

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate?
The IUPAC name of 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate (CID 141373807) is 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate.
What is the SMILES notation for 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate?
The canonical SMILES for 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate is CCCCCC(CC(CC)OC(=O)c1ccc(C(C)(C)C)cc1)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate?
The InChIKey is AOUCAKRWAUPOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-9-11-12-13-28(36-30(34)24-16-20-26(21-17-24)32(6,7)8)22-27(10-2)35-29(33)23-14-18-25(19-15-23)31(3,4)5/h14-21,27-28H,9-13,22H2,1-8H3.
What are the key properties of 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate?
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate has a molecular weight of 494.72 g/mol, XLogP of 8.41, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate is sourced from PubChem (CID 141373807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).