[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate

C32H46O4 — CID 121293643

IUPAC[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CCC)C(C)C(CCC)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-6-10-14-25-16-20-27(21-17-25)31(33)35-29(12-8-3)24(5)30(13-9-4)36-32(34)28-22-18-26(19-23-28)15-11-7-2/h16-24,29-30H,6-15H2,1-5H3
InChIKeyWGSWBRCDNIHLCE-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.36
Rot. Bonds16

About [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate

[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate (PubChem CID 121293643) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate.

Molecular Properties

Compound Name[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
PubChem CID121293643
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC(CCC)C(C)C(CCC)OC(=O)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C32H46O4/c1-6-10-14-25-16-20-27(21-17-25)31(33)35-29(12-8-3)24(5)30(13-9-4)36-32(34)28-22-18-26(19-23-28)15-11-7-2/h16-24,29-30H,6-15H2,1-5H3
InChIKeyWGSWBRCDNIHLCE-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
[1-anilino-2-[(4-hydroxyphenyl)carbamoyl]-1-oxohexan-3-yl] 4-butylbenzoate
CID 142769815
2-methylpentyl 4-butylbenzoate
CID 91723771
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
CID 140712309
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

Frequently Asked Questions

What is the IUPAC name of [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate?
The IUPAC name of [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate (CID 121293643) is [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate.
What is the SMILES notation for [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate?
The canonical SMILES for [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC(CCC)C(C)C(CCC)OC(=O)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate?
The InChIKey is WGSWBRCDNIHLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-6-10-14-25-16-20-27(21-17-25)31(33)35-29(12-8-3)24(5)30(13-9-4)36-32(34)28-22-18-26(19-23-28)15-11-7-2/h16-24,29-30H,6-15H2,1-5H3.
What are the key properties of [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate?
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate has a molecular weight of 494.72 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate is sourced from PubChem (CID 121293643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).