[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate

C39H64O8 — CID 58709425

IUPAC[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate
SMILESC=CCCCCCCC(CC(=O)OC(CCCCC=C)CC(=O)OC(CCC=C)CC(C)=O)OC(=O)CC(CC1CCCCC1)OC
InChIInChI=1S/C39H64O8/c1-6-9-12-14-15-20-25-35(47-39(43)30-36(44-5)27-32-21-17-16-18-22-32)29-38(42)46-34(24-19-13-10-7-2)28-37(41)45-33(23-11-8-3)26-31(4)40/h6-8,32-36H,1-3,9-30H2,4-5H3
InChIKeyBCLYXODEBVEUGC-UHFFFAOYSA-N
MW660.93 g/mol
LogP9.10
Rot. Bonds29

About [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate

[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate (PubChem CID 58709425) has the molecular formula C39H64O8 and a molecular weight of 660.93 g/mol. Its IUPAC name is [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate.

Molecular Properties

Compound Name[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate
PubChem CID58709425
Molecular FormulaC39H64O8
Molecular Weight660.93 g/mol
Exact Mass660.46
IUPAC Name[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate
SMILESC=CCCCCCCC(CC(=O)OC(CCCCC=C)CC(=O)OC(CCC=C)CC(C)=O)OC(=O)CC(CC1CCCCC1)OC
InChIInChI=1S/C39H64O8/c1-6-9-12-14-15-20-25-35(47-39(43)30-36(44-5)27-32-21-17-16-18-22-32)29-38(42)46-34(24-19-13-10-7-2)28-37(41)45-33(23-11-8-3)26-31(4)40/h6-8,32-36H,1-3,9-30H2,4-5H3
InChIKeyBCLYXODEBVEUGC-UHFFFAOYSA-N
XLogP9.10
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate with MolForge

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Related Compounds

5-cyclohexyl-4-methoxypentan-2-one;methane
CID 158323784
[1-cyclohexyl-4-[1-(4-ethenylphenyl)-5-oxohexan-3-yl]oxy-4-oxobutan-2-yl] 3-methoxypentanoate
CID 59109699
2-oxodecan-4-yl 6-bromo-3-methoxyhexanoate
CID 176737054
nonacosa-1,28-dien-15-yl acetate
CID 101064980
1-cyclohexyl-1-methoxynon-8-en-2-ol
CID 107008733
1-cyclohexyl-1-methoxynon-8-en-2-amine
CID 107009768
undeca-1,10-dien-3-ylcyclohexane
CID 54538592
4-methoxyundecan-2-one
CID 14005013
1-cyclohexyl-N-ethylnon-8-en-2-amine
CID 107011937
7-methoxynon-1-ene
CID 91435315
1-cyclohexyl-1-hydroxynon-8-en-2-one
CID 107008454
dec-9-en-3-yl nonanoate
CID 173316270

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate?
The IUPAC name of [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate (CID 58709425) is [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate.
What is the SMILES notation for [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate?
The canonical SMILES for [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate is C=CCCCCCCC(CC(=O)OC(CCCCC=C)CC(=O)OC(CCC=C)CC(C)=O)OC(=O)CC(CC1CCCCC1)OC.
What is the InChIKey of [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate?
The InChIKey is BCLYXODEBVEUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O8/c1-6-9-12-14-15-20-25-35(47-39(43)30-36(44-5)27-32-21-17-16-18-22-32)29-38(42)46-34(24-19-13-10-7-2)28-37(41)45-33(23-11-8-3)26-31(4)40/h6-8,32-36H,1-3,9-30H2,4-5H3.
What are the key properties of [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate?
[1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate has a molecular weight of 660.93 g/mol, XLogP of 9.10, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-oxooct-7-en-4-yloxy)non-8-en-3-yl] 3-(4-cyclohexyl-3-methoxybutanoyl)oxyundec-10-enoate is sourced from PubChem (CID 58709425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).