[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate

C40H42O5 — CID 174194407

IUPAC[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2C(OC(=O)c3ccc(CCCC)cc3)C3(OC)c4ccccc4C2(C)c2ccccc23)cc1
InChIInChI=1S/C40H42O5/c1-5-7-13-27-19-23-29(24-20-27)37(41)44-35-36(45-38(42)30-25-21-28(22-26-30)14-8-6-2)40(43-4)33-17-11-9-15-31(33)39(35,3)32-16-10-12-18-34(32)40/h9-12,15-26,35-36H,5-8,13-14H2,1-4H3
InChIKeyQLVIJSWKRAFONY-UHFFFAOYSA-N
MW602.77 g/mol
LogP8.35
Rot. Bonds11

About [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate

[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate (PubChem CID 174194407) has the molecular formula C40H42O5 and a molecular weight of 602.77 g/mol. Its IUPAC name is [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate
PubChem CID174194407
Molecular FormulaC40H42O5
Molecular Weight602.77 g/mol
Exact Mass602.30
IUPAC Name[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2C(OC(=O)c3ccc(CCCC)cc3)C3(OC)c4ccccc4C2(C)c2ccccc23)cc1
InChIInChI=1S/C40H42O5/c1-5-7-13-27-19-23-29(24-20-27)37(41)44-35-36(45-38(42)30-25-21-28(22-26-30)14-8-6-2)40(43-4)33-17-11-9-15-31(33)39(35,3)32-16-10-12-18-34(32)40/h9-12,15-26,35-36H,5-8,13-14H2,1-4H3
InChIKeyQLVIJSWKRAFONY-UHFFFAOYSA-N
XLogP8.35
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 58.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate with MolForge

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Related Compounds

[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
[(2S,3R)-3-(4-butylbenzoyl)oxy-1-methyl-4-propan-2-yl-2-bicyclo[2.2.2]octanyl] 4-butylbenzoate
CID 170939227
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
amino 4-butylbenzoate
CID 68976158
phenyl 4-octadecylbenzoate
CID 23321542
naphthalen-2-yl 4-butylbenzoate
CID 532284
(5-benzoyloxy-4-tricyclo[6.2.1.02,7]undecanyl) 4-butylbenzoate
CID 174181590
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
(2-acetylphenyl) 4-heptylbenzoate
CID 11724708
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
hexadecyl 4-butylbenzoate
CID 530539

Frequently Asked Questions

What is the IUPAC name of [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate?
The IUPAC name of [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate (CID 174194407) is [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate.
What is the SMILES notation for [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate?
The canonical SMILES for [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC2C(OC(=O)c3ccc(CCCC)cc3)C3(OC)c4ccccc4C2(C)c2ccccc23)cc1.
What is the InChIKey of [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate?
The InChIKey is QLVIJSWKRAFONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O5/c1-5-7-13-27-19-23-29(24-20-27)37(41)44-35-36(45-38(42)30-25-21-28(22-26-30)14-8-6-2)40(43-4)33-17-11-9-15-31(33)39(35,3)32-16-10-12-18-34(32)40/h9-12,15-26,35-36H,5-8,13-14H2,1-4H3.
What are the key properties of [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate?
[16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate has a molecular weight of 602.77 g/mol, XLogP of 8.35, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [16-(4-butylbenzoyl)oxy-8-methoxy-1-methyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] 4-butylbenzoate is sourced from PubChem (CID 174194407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).