[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate

C29H40O4 — CID 121293702

IUPAC[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
SMILESCCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)C(C)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40O4/c1-10-25(33-27(31)22-13-17-24(18-14-22)29(7,8)9)19(2)20(3)32-26(30)21-11-15-23(16-12-21)28(4,5)6/h11-20,25H,10H2,1-9H3
InChIKeyPQSPTDFGQVLDPI-UHFFFAOYSA-N
MW452.64 g/mol
LogP7.10
Rot. Bonds7

About [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate

[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate (PubChem CID 121293702) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
PubChem CID121293702
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Name[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
SMILESCCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)C(C)OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C29H40O4/c1-10-25(33-27(31)22-13-17-24(18-14-22)29(7,8)9)19(2)20(3)32-26(30)21-11-15-23(16-12-21)28(4,5)6/h11-20,25H,10H2,1-9H3
InChIKeyPQSPTDFGQVLDPI-UHFFFAOYSA-N
XLogP7.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
2,3,4,5,6-pentakis[(4-tert-butylbenzoyl)oxy]hexyl 4-tert-butylbenzoate
CID 58785846
1-methoxypropan-2-yl 4-tert-butylbenzoate
CID 90150933
[5-(4-tert-butylbenzoyl)oxy-4,4-dimethyloctan-3-yl] 4-tert-butylbenzoate
CID 121293585
2,3-bis[(4-tert-butylbenzoyl)oxy]propyl 4-tert-butylbenzoate
CID 21302043
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
5-(4-tert-butylbenzoyl)oxydecan-3-yl 4-tert-butylbenzoate
CID 141373807
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(5-benzoyloxy-4-propan-2-ylheptan-3-yl) benzoate
CID 126566908
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624

Frequently Asked Questions

What is the IUPAC name of [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate?
The IUPAC name of [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate (CID 121293702) is [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate.
What is the SMILES notation for [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate?
The canonical SMILES for [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate is CCC(OC(=O)c1ccc(C(C)(C)C)cc1)C(C)C(C)OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate?
The InChIKey is PQSPTDFGQVLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-10-25(33-27(31)22-13-17-24(18-14-22)29(7,8)9)19(2)20(3)32-26(30)21-11-15-23(16-12-21)28(4,5)6/h11-20,25H,10H2,1-9H3.
What are the key properties of [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate?
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate has a molecular weight of 452.64 g/mol, XLogP of 7.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate is sourced from PubChem (CID 121293702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).