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

C44H87FO8S — CID 160696626

IUPACmethane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(CCSc1ccc(F)cc1)OC
InChIInChI=1S/C36H55FO8S.8CH4/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;8*1H4
InChIKeyRQBSQZGOZSMSLG-UHFFFAOYSA-N
MW795.24 g/mol
LogP13.42
Rot. Bonds26

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

methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate (PubChem CID 160696626) has the molecular formula C44H87FO8S and a molecular weight of 795.24 g/mol. Its IUPAC name is methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate.

Molecular Properties

Compound Namemethane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
PubChem CID160696626
Molecular FormulaC44H87FO8S
Molecular Weight795.24 g/mol
Exact Mass794.61
IUPAC Namemethane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(CCSc1ccc(F)cc1)OC
InChIInChI=1S/C36H55FO8S.8CH4/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;8*1H4
InChIKeyRQBSQZGOZSMSLG-UHFFFAOYSA-N
XLogP13.42
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.24
LogP ≤ 513.42
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

2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenyl)sulfanyl-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 59768334
methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 162263576
2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 58785831
methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate
CID 158175096
2-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
CID 59067566
5-[(4-fluorophenyl)methylsulfanyl]-4-methoxypentan-2-one;methane;4-methoxydec-6-en-2-one;4-methoxyoctan-2-one;4-methoxypentan-2-one
CID 161381514
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
4-methoxyundecan-2-one
CID 14005013
ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
CID 142469277
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(Z)-3-dodecanoyloxydodec-5-enoic acid
CID 171120165
3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxydecanoic acid
CID 171117354

Frequently Asked Questions

What is the IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate (CID 160696626) is methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate.
What is the SMILES notation for methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The canonical SMILES for methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate is C.C.C.C.C.C.C.C.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 methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
The InChIKey is RQBSQZGOZSMSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55FO8S.8CH4/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;8*1H4.
What are the key properties of methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate?
methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate has a molecular weight of 795.24 g/mol, XLogP of 13.42, 26 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate is sourced from PubChem (CID 160696626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).