[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate

C31H44O4 — CID 121293577

IUPAC[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CC)C(CC)C(CC)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-6-11-13-23-15-19-25(20-16-23)30(32)34-28(9-4)27(8-3)29(10-5)35-31(33)26-21-17-24(18-22-26)14-12-7-2/h15-22,27-29H,6-14H2,1-5H3
InChIKeyPCWKCICATHHHDR-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.97
Rot. Bonds15

About [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate

[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate (PubChem CID 121293577) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
PubChem CID121293577
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CC)C(CC)C(CC)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C31H44O4/c1-6-11-13-23-15-19-25(20-16-23)30(32)34-28(9-4)27(8-3)29(10-5)35-31(33)26-21-17-24(18-22-26)14-12-7-2/h15-22,27-29H,6-14H2,1-5H3
InChIKeyPCWKCICATHHHDR-UHFFFAOYSA-N
XLogP7.97
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
amino 4-butylbenzoate
CID 68976158
4-[1-(4-tert-butylbenzoyl)oxypropyl]octan-3-yl 4-tert-butylbenzoate
CID 121293559
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-hexylphenyl)benzoate
CID 19810078
bis(4-fluorophenyl)methyl 4-(4-butylphenyl)benzoate
CID 143114592

Frequently Asked Questions

What is the IUPAC name of [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate?
The IUPAC name of [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate (CID 121293577) is [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate.
What is the SMILES notation for [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate?
The canonical SMILES for [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(CC)C(CC)C(CC)OC(=O)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate?
The InChIKey is PCWKCICATHHHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-6-11-13-23-15-19-25(20-16-23)30(32)34-28(9-4)27(8-3)29(10-5)35-31(33)26-21-17-24(18-22-26)14-12-7-2/h15-22,27-29H,6-14H2,1-5H3.
What are the key properties of [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate?
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate has a molecular weight of 480.69 g/mol, XLogP of 7.97, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate is sourced from PubChem (CID 121293577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).