2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate

C36H55FO8S — CID 59768327

IUPAC2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
SMILESCCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(CCSc1ccc(F)cc1)OC
InChIInChI=1S/C36H55FO8S/c1-6-8-10-11-12-13-14-16-31(23-27(3)38)44-36(41)26-32(15-9-7-2)45-34(39)24-28(4)43-35(40)25-30(42-5)21-22-46-33-19-17-29(37)18-20-33/h13-14,17-20,28,30-32H,6-12,15-16,21-26H2,1-5H3
InChIKeyOKKSSECAMJMLTO-UHFFFAOYSA-N
MW666.89 g/mol
LogP8.33
Rot. Bonds26

About 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate

2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate (PubChem CID 59768327) has the molecular formula C36H55FO8S and a molecular weight of 666.89 g/mol. Its IUPAC name is 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate.

Molecular Properties

Compound Name2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
PubChem CID59768327
Molecular FormulaC36H55FO8S
Molecular Weight666.89 g/mol
Exact Mass666.36
IUPAC Name2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
SMILESCCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(CCSc1ccc(F)cc1)OC
InChIInChI=1S/C36H55FO8S/c1-6-8-10-11-12-13-14-16-31(23-27(3)38)44-36(41)26-32(15-9-7-2)45-34(39)24-28(4)43-35(40)25-30(42-5)21-22-46-33-19-17-29(37)18-20-33/h13-14,17-20,28,30-32H,6-12,15-16,21-26H2,1-5H3
InChIKeyOKKSSECAMJMLTO-UHFFFAOYSA-N
XLogP8.33
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 58.33
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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Frequently Asked Questions

What is the IUPAC name of 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The IUPAC name of 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate (CID 59768327) is 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate.
What is the SMILES notation for 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The canonical SMILES for 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate is CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(CCSc1ccc(F)cc1)OC.
What is the InChIKey of 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The InChIKey is OKKSSECAMJMLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55FO8S/c1-6-8-10-11-12-13-14-16-31(23-27(3)38)44-36(41)26-32(15-9-7-2)45-34(39)24-28(4)43-35(40)25-30(42-5)21-22-46-33-19-17-29(37)18-20-33/h13-14,17-20,28,30-32H,6-12,15-16,21-26H2,1-5H3.
What are the key properties of 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate has a molecular weight of 666.89 g/mol, XLogP of 8.33, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate is sourced from PubChem (CID 59768327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).