[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate

C32H46O4 — CID 121293585

IUPAC[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
SMILESCCCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H46O4/c1-11-13-27(36-29(34)23-16-20-25(21-17-23)31(6,7)8)32(9,10)26(12-2)35-28(33)22-14-18-24(19-15-22)30(3,4)5/h14-21,26-27H,11-13H2,1-10H3
InChIKeyNOFQSUMNIOLDQH-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.27
Rot. Bonds9

About [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate

[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate (PubChem CID 121293585) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
PubChem CID121293585
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
SMILESCCCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H46O4/c1-11-13-27(36-29(34)23-16-20-25(21-17-23)31(6,7)8)32(9,10)26(12-2)35-28(33)22-14-18-24(19-15-22)30(3,4)5/h14-21,26-27H,11-13H2,1-10H3
InChIKeyNOFQSUMNIOLDQH-UHFFFAOYSA-N
XLogP8.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-benzoyloxy-4,4-dimethyloctan-3-yl) benzoate
CID 23125988
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
(5-benzoyloxy-4-methyl-4-propylheptan-3-yl) benzoate
CID 23125872
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
4-tert-butyl-N-heptan-4-ylbenzamide
CID 138525805
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846

Frequently Asked Questions

What is the IUPAC name of [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate?
The IUPAC name of [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate (CID 121293585) is [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate?
The canonical SMILES for [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate is CCCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)(C)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate?
The InChIKey is NOFQSUMNIOLDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-11-13-27(36-29(34)23-16-20-25(21-17-23)31(6,7)8)32(9,10)26(12-2)35-28(33)22-14-18-24(19-15-22)30(3,4)5/h14-21,26-27H,11-13H2,1-10H3.
What are the key properties of [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate?
[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate has a molecular weight of 494.72 g/mol, XLogP of 8.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 121293585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).