4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate

C33H48O4 — CID 121293559

IUPAC4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
SMILESCCCCC(C(CC)OC(=O)c1ccc(C(C)(C)C)cc1)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H48O4/c1-10-13-14-27(28(11-2)36-30(34)23-15-19-25(20-16-23)32(4,5)6)29(12-3)37-31(35)24-17-21-26(22-18-24)33(7,8)9/h15-22,27-29H,10-14H2,1-9H3
InChIKeyVZCSBZZHGGLMLX-UHFFFAOYSA-N
MW508.74 g/mol
LogP8.66
Rot. Bonds11

About 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate

4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate (PubChem CID 121293559) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate.

Molecular Properties

Compound Name4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
PubChem CID121293559
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Name4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
SMILESCCCCC(C(CC)OC(=O)c1ccc(C(C)(C)C)cc1)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H48O4/c1-10-13-14-27(28(11-2)36-30(34)23-15-19-25(20-16-23)32(4,5)6)29(12-3)37-31(35)24-17-21-26(22-18-24)33(7,8)9/h15-22,27-29H,10-14H2,1-9H3
InChIKeyVZCSBZZHGGLMLX-UHFFFAOYSA-N
XLogP8.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
CID 121293585
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
bis(6-ethyltridecan-7-yl) benzene-1,4-dicarboxylate
CID 122459016
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
tridecyl 4-tert-butylbenzoate
CID 91724016
octan-2-yl 4-tert-butylbenzenecarboperoxoate
CID 173266684
[(2S)-3-[(1R)-1-benzoyloxyethyl]heptan-2-yl] benzoate
CID 71254436
4-(3-ethylheptan-2-yloxycarbonyl)benzoic acid
CID 118306854
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate?
The IUPAC name of 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate (CID 121293559) is 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate.
What is the SMILES notation for 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate?
The canonical SMILES for 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate is CCCCC(C(CC)OC(=O)c1ccc(C(C)(C)C)cc1)C(CC)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate?
The InChIKey is VZCSBZZHGGLMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O4/c1-10-13-14-27(28(11-2)36-30(34)23-15-19-25(20-16-23)32(4,5)6)29(12-3)37-31(35)24-17-21-26(22-18-24)33(7,8)9/h15-22,27-29H,10-14H2,1-9H3.
What are the key properties of 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate?
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate has a molecular weight of 508.74 g/mol, XLogP of 8.66, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate is sourced from PubChem (CID 121293559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).