[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate

C31H44O4 — CID 23125991

IUPAC[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCCC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C31H44O4/c1-7-9-11-24-13-17-26(18-14-24)30(32)34-28(22(3)4)21-29(23(5)6)35-31(33)27-19-15-25(16-20-27)12-10-8-2/h13-20,22-23,28-29H,7-12,21H2,1-6H3
InChIKeyVDOCDNGSCFIURT-UHFFFAOYSA-N
MW480.69 g/mol
LogP7.82
Rot. Bonds14

About [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate

[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate (PubChem CID 23125991) has the molecular formula C31H44O4 and a molecular weight of 480.69 g/mol. Its IUPAC name is [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
PubChem CID23125991
Molecular FormulaC31H44O4
Molecular Weight480.69 g/mol
Exact Mass480.32
IUPAC Name[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCCC)cc2)C(C)C)C(C)C)cc1
InChIInChI=1S/C31H44O4/c1-7-9-11-24-13-17-26(18-14-24)30(32)34-28(22(3)4)21-29(23(5)6)35-31(33)27-19-15-25(16-20-27)12-10-8-2/h13-20,22-23,28-29H,7-12,21H2,1-6H3
InChIKeyVDOCDNGSCFIURT-UHFFFAOYSA-N
XLogP7.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.69
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate with MolForge

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Related Compounds

[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
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
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
2-methylpentyl 4-butylbenzoate
CID 91723771

Frequently Asked Questions

What is the IUPAC name of [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate?
The IUPAC name of [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate (CID 23125991) is [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate.
What is the SMILES notation for [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate?
The canonical SMILES for [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(CC(OC(=O)c2ccc(CCCC)cc2)C(C)C)C(C)C)cc1.
What is the InChIKey of [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate?
The InChIKey is VDOCDNGSCFIURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O4/c1-7-9-11-24-13-17-26(18-14-24)30(32)34-28(22(3)4)21-29(23(5)6)35-31(33)27-19-15-25(16-20-27)12-10-8-2/h13-20,22-23,28-29H,7-12,21H2,1-6H3.
What are the key properties of [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate?
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate has a molecular weight of 480.69 g/mol, XLogP of 7.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate is sourced from PubChem (CID 23125991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).