methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate

C46H97FO9 — CID 162263576

IUPACmethane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(F)cc1)OC
InChIInChI=1S/C35H53FO9.11CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)44-35(40)23-31(15-9-7-2)45-33(38)22-27(4)43-34(39)24-32(41-5)25-42-29-19-17-28(36)18-20-29;;;;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;11*1H4
InChIKeyZZOZWBSUTRFKNL-UHFFFAOYSA-N
MW813.27 g/mol
LogP14.23
Rot. Bonds25

About methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate

methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate (PubChem CID 162263576) has the molecular formula C46H97FO9 and a molecular weight of 813.27 g/mol. Its IUPAC name is methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate.

Molecular Properties

Compound Namemethane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
PubChem CID162263576
Molecular FormulaC46H97FO9
Molecular Weight813.27 g/mol
Exact Mass812.71
IUPAC Namemethane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
SMILESC.C.C.C.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(F)cc1)OC
InChIInChI=1S/C35H53FO9.11CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)44-35(40)23-31(15-9-7-2)45-33(38)22-27(4)43-34(39)24-32(41-5)25-42-29-19-17-28(36)18-20-29;;;;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;11*1H4
InChIKeyZZOZWBSUTRFKNL-UHFFFAOYSA-N
XLogP14.23
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.27
LogP ≤ 514.23
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-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
methane;2-oxotridec-6-en-4-yl 3-[3-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 160696626
2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenyl)sulfanyl-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 59768334
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-oxodec-6-en-4-yl 3-[3-(5-benzylsulfanyl-3-methoxypentanoyl)oxybutanoyloxy]hept-5-enoate
CID 59067566
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
ethane;[(Z)-octadec-9-en-7-yl] 2-phenylacetate
CID 142469277
4-methoxyundecan-2-one
CID 14005013
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
4-O-[1-[4-[2-[4-[2-[(E)-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)carbonylundec-5-enoyl]oxy-3-prop-2-enoyloxypropoxy]phenyl]propan-2-yl]phenoxy]-3-prop-2-enoyloxypropan-2-yl] 1-O-(2-hydroxy-3-prop-2-enoyloxypropyl) 2-[(E)-oct-2-enyl]butanedioate
CID 59875945
(Z)-3-dodecanoyloxydodec-5-enoic acid
CID 171120165

Frequently Asked Questions

What is the IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The IUPAC name of methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate (CID 162263576) is methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate.
What is the SMILES notation for methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The canonical SMILES for methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate is C.C.C.C.C.C.C.C.C.C.C.CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(F)cc1)OC.
What is the InChIKey of methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The InChIKey is ZZOZWBSUTRFKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FO9.11CH4/c1-6-8-10-11-12-13-14-16-30(21-26(3)37)44-35(40)23-31(15-9-7-2)45-33(38)22-27(4)43-34(39)24-32(41-5)25-42-29-19-17-28(36)18-20-29;;;;;;;;;;;/h13-14,17-20,27,30-32H,6-12,15-16,21-25H2,1-5H3;11*1H4.
What are the key properties of methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate has a molecular weight of 813.27 g/mol, XLogP of 14.23, 25 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-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate is sourced from PubChem (CID 162263576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).