[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate

C30H42O4 — CID 71268259

IUPAC[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(C)CC(CC(C)C)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-6-8-10-24-12-16-26(17-13-24)29(31)33-23(5)21-28(20-22(3)4)34-30(32)27-18-14-25(15-19-27)11-9-7-2/h12-19,22-23,28H,6-11,20-21H2,1-5H3
InChIKeyZDOJZDLEXHWXHD-UHFFFAOYSA-N
MW466.66 g/mol
LogP7.58
Rot. Bonds14

About [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate

[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate (PubChem CID 71268259) has the molecular formula C30H42O4 and a molecular weight of 466.66 g/mol. Its IUPAC name is [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
PubChem CID71268259
Molecular FormulaC30H42O4
Molecular Weight466.66 g/mol
Exact Mass466.31
IUPAC Name[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(C)CC(CC(C)C)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C30H42O4/c1-6-8-10-24-12-16-26(17-13-24)29(31)33-23(5)21-28(20-22(3)4)34-30(32)27-18-14-25(15-19-27)11-9-7-2/h12-19,22-23,28H,6-11,20-21H2,1-5H3
InChIKeyZDOJZDLEXHWXHD-UHFFFAOYSA-N
XLogP7.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.66
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-butylbenzoate
CID 142769822
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
(6-benzoyloxy-2,8-dimethylnonan-4-yl) benzoate
CID 66727849
amino 4-butylbenzoate
CID 68976158
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112
1-heptoxypropan-2-yl 4-(4-hexylphenyl)benzoate
CID 67861077
1-(4-butylphenyl)-3-methylbutan-1-one
CID 43160107

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate?
The IUPAC name of [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate (CID 71268259) is [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate.
What is the SMILES notation for [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate?
The canonical SMILES for [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(C)CC(CC(C)C)OC(=O)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate?
The InChIKey is ZDOJZDLEXHWXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42O4/c1-6-8-10-24-12-16-26(17-13-24)29(31)33-23(5)21-28(20-22(3)4)34-30(32)27-18-14-25(15-19-27)11-9-7-2/h12-19,22-23,28H,6-11,20-21H2,1-5H3.
What are the key properties of [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate?
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate has a molecular weight of 466.66 g/mol, XLogP of 7.58, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate is sourced from PubChem (CID 71268259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).