[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate

C39H60O4 — CID 140712309

IUPAC[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC(CCC)C(CC)(CC)C(CCC)OC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C39H60O4/c1-7-13-15-17-21-31-23-27-33(28-24-31)37(40)42-35(19-9-3)39(11-5,12-6)36(20-10-4)43-38(41)34-29-25-32(26-30-34)22-18-16-14-8-2/h23-30,35-36H,7-22H2,1-6H3
InChIKeyVIELRABUTZPBTH-UHFFFAOYSA-N
MW592.91 g/mol
LogP11.09
Rot. Bonds22

About [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate

[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate (PubChem CID 140712309) has the molecular formula C39H60O4 and a molecular weight of 592.91 g/mol. Its IUPAC name is [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate.

Molecular Properties

Compound Name[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
PubChem CID140712309
Molecular FormulaC39H60O4
Molecular Weight592.91 g/mol
Exact Mass592.45
IUPAC Name[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate
SMILESCCCCCCc1ccc(C(=O)OC(CCC)C(CC)(CC)C(CCC)OC(=O)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C39H60O4/c1-7-13-15-17-21-31-23-27-33(28-24-31)37(40)42-35(19-9-3)39(11-5,12-6)36(20-10-4)43-38(41)34-29-25-32(26-30-34)22-18-16-14-8-2/h23-30,35-36H,7-22H2,1-6H3
InChIKeyVIELRABUTZPBTH-UHFFFAOYSA-N
XLogP11.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.91
LogP ≤ 511.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
(1,1,1-trifluoro-3-methoxypropan-2-yl) 4-(4-heptylphenyl)benzoate
CID 22913306
1-octyl-4-phenylbenzene;4-(1,1,1-trifluorooctan-2-yloxycarbonyl)benzoic acid
CID 67797801
(4-octylphenyl) 4-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoate
CID 19782868
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
4-(4-octylphenyl)-3-[4-(1,1,1-trifluorooctan-2-yloxycarbonyl)phenyl]benzoic acid
CID 154479957
ethyl 4-octylbenzoate
CID 19591720
methyl 4-[bis(4-methoxycarbonylphenyl)-(4-tetradecylphenyl)methyl]benzoate
CID 71499740
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
(1-ethoxy-3-methyl-1-oxobutan-2-yl) 4-decylbenzoate
CID 58096530
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
[1-(4-butylphenyl)-1-oxopropan-2-yl] 4-(4-octylphenyl)benzoate
CID 19810112

Frequently Asked Questions

What is the IUPAC name of [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate?
The IUPAC name of [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate (CID 140712309) is [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate.
What is the SMILES notation for [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate?
The canonical SMILES for [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate is CCCCCCc1ccc(C(=O)OC(CCC)C(CC)(CC)C(CCC)OC(=O)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate?
The InChIKey is VIELRABUTZPBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O4/c1-7-13-15-17-21-31-23-27-33(28-24-31)37(40)42-35(19-9-3)39(11-5,12-6)36(20-10-4)43-38(41)34-29-25-32(26-30-34)22-18-16-14-8-2/h23-30,35-36H,7-22H2,1-6H3.
What are the key properties of [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate?
[5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate has a molecular weight of 592.91 g/mol, XLogP of 11.09, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-diethyl-6-(4-hexylbenzoyl)oxynonan-4-yl] 4-hexylbenzoate is sourced from PubChem (CID 140712309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).