2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate

C34H49FO8S — CID 59067565

IUPAC2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccc(F)cc1)OC
InChIInChI=1S/C34H49FO8S/c1-6-8-10-11-13-30(20-25(3)36)42-34(39)23-31(12-9-7-2)43-32(37)21-26(4)41-33(38)22-29(40-5)18-19-44-24-27-14-16-28(35)17-15-27/h7,9-11,14-17,26,29-31H,6,8,12-13,18-24H2,1-5H3
InChIKeyASKKJZTULJGRJZ-UHFFFAOYSA-N
MW636.82 g/mol
LogP7.08
Rot. Bonds23

About 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate

2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate (PubChem CID 59067565) has the molecular formula C34H49FO8S and a molecular weight of 636.82 g/mol. Its IUPAC name is 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate.

Molecular Properties

Compound Name2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
PubChem CID59067565
Molecular FormulaC34H49FO8S
Molecular Weight636.82 g/mol
Exact Mass636.31
IUPAC Name2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate
SMILESCC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccc(F)cc1)OC
InChIInChI=1S/C34H49FO8S/c1-6-8-10-11-13-30(20-25(3)36)42-34(39)23-31(12-9-7-2)43-32(37)21-26(4)41-33(38)22-29(40-5)18-19-44-24-27-14-16-28(35)17-15-27/h7,9-11,14-17,26,29-31H,6,8,12-13,18-24H2,1-5H3
InChIKeyASKKJZTULJGRJZ-UHFFFAOYSA-N
XLogP7.08
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[(4-Fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one
CID 20806777
6-[(4-Fluorophenyl)methylsulfanyl]-4-methoxyhexan-2-one
CID 20806778
5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 22388909
2-Oxodec-6-en-4-yl 3-[3-[4-[(4-fluorophenyl)methylsulfanyl]-3-methoxybutanoyl]oxybutanoyloxy]hept-5-enoate
CID 59067563
2-Oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 59768327
2-Oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenyl)sulfanyl-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 59768334
2-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoic acid
CID 68850545
Methyl 4-[6-(2,4-difluorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10521380
Methyl 4-[6-(4-fluorophenyl)hexylsulfanyl]-3-oxobutanoate
CID 10758517
5-[(4-Fluorophenyl)methylsulfanyl]-3-hydroxypentanoate
CID 22388908
diethyl 2-[(R)-acetylsulfanyl-(2-fluorophenyl)methyl]propanedioate
CID 101902039
diethyl 2-[(R)-acetylsulfanyl-(4-fluorophenyl)methyl]propanedioate
CID 101902041

Frequently Asked Questions

What is the IUPAC name of 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate?
The IUPAC name of 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate (CID 59067565) is 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate.
What is the SMILES notation for 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate?
The canonical SMILES for 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate is CC=CCC(CC(=O)OC(CC=CCCC)CC(C)=O)OC(=O)CC(C)OC(=O)CC(CCSCc1ccc(F)cc1)OC.
What is the InChIKey of 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate?
The InChIKey is ASKKJZTULJGRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49FO8S/c1-6-8-10-11-13-30(20-25(3)36)42-34(39)23-31(12-9-7-2)43-32(37)21-26(4)41-33(38)22-29(40-5)18-19-44-24-27-14-16-28(35)17-15-27/h7,9-11,14-17,26,29-31H,6,8,12-13,18-24H2,1-5H3.
What are the key properties of 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate?
2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate has a molecular weight of 636.82 g/mol, XLogP of 7.08, 23 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxodec-6-en-4-yl 3-[3-[5-[(4-fluorophenyl)methylsulfanyl]-3-methoxypentanoyl]oxybutanoyloxy]hept-5-enoate is sourced from PubChem (CID 59067565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).