2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate

C36H53NO9 — CID 58785831

IUPAC2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
SMILESCCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(C#N)cc1)OC
InChIInChI=1S/C36H53NO9/c1-6-8-10-11-12-13-14-16-31(21-27(3)38)45-36(41)23-32(15-9-7-2)46-34(39)22-28(4)44-35(40)24-33(42-5)26-43-30-19-17-29(25-37)18-20-30/h13-14,17-20,28,31-33H,6-12,15-16,21-24,26H2,1-5H3
InChIKeyXCHRRYOZVDPMJS-UHFFFAOYSA-N
MW643.82 g/mol
LogP6.96
Rot. Bonds25

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

2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate (PubChem CID 58785831) has the molecular formula C36H53NO9 and a molecular weight of 643.82 g/mol. Its IUPAC name is 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate.

Molecular Properties

Compound Name2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
PubChem CID58785831
Molecular FormulaC36H53NO9
Molecular Weight643.82 g/mol
Exact Mass643.37
IUPAC Name2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
SMILESCCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(C#N)cc1)OC
InChIInChI=1S/C36H53NO9/c1-6-8-10-11-12-13-14-16-31(21-27(3)38)45-36(41)23-32(15-9-7-2)46-34(39)22-28(4)44-35(40)24-33(42-5)26-43-30-19-17-29(25-37)18-20-30/h13-14,17-20,28,31-33H,6-12,15-16,21-24,26H2,1-5H3
InChIKeyXCHRRYOZVDPMJS-UHFFFAOYSA-N
XLogP6.96
TPSA138.22 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

methane;2-oxotridec-6-en-4-yl 3-[3-[4-(4-fluorophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate
CID 162263576
methane;2-oxotridec-6-en-4-yl 3-[3-[3-methoxy-4-(4-nitrophenoxy)butanoyl]oxybutanoyloxy]heptanoate
CID 158175096
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-[5-(4-fluorophenyl)sulfanyl-3-methoxypentanoyl]oxybutanoyloxy]heptanoate
CID 160696626
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
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
4-methoxyundecan-2-one
CID 14005013
methyl (Z,12R)-12-hexanoyloxyoctadec-9-enoate
CID 172508929
(Z)-3-dodecanoyloxydodec-5-enoic acid
CID 171120165
octadecanoyl (Z,12R)-12-octadecanoyloxyoctadec-9-enoate
CID 174335049

Frequently Asked Questions

What is the IUPAC name of 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The IUPAC name of 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate (CID 58785831) is 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate.
What is the SMILES notation for 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The canonical SMILES for 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate is CCCCCCC=CCC(CC(C)=O)OC(=O)CC(CCCC)OC(=O)CC(C)OC(=O)CC(COc1ccc(C#N)cc1)OC.
What is the InChIKey of 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
The InChIKey is XCHRRYOZVDPMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53NO9/c1-6-8-10-11-12-13-14-16-31(21-27(3)38)45-36(41)23-32(15-9-7-2)46-34(39)22-28(4)44-35(40)24-33(42-5)26-43-30-19-17-29(25-37)18-20-30/h13-14,17-20,28,31-33H,6-12,15-16,21-24,26H2,1-5H3.
What are the key properties of 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate?
2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate has a molecular weight of 643.82 g/mol, XLogP of 6.96, 25 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxotridec-6-en-4-yl 3-[3-[4-(4-cyanophenoxy)-3-methoxybutanoyl]oxybutanoyloxy]heptanoate is sourced from PubChem (CID 58785831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).