methyl 11-methoxy-9-oxononadec-10-enoate

C21H38O4 — CID 162902745

IUPACmethyl 11-methoxy-9-oxononadec-10-enoate
SMILESCCCCCCCCC(=CC(=O)CCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-10-13-16-20(24-2)18-19(22)15-12-9-8-11-14-17-21(23)25-3/h18H,4-17H2,1-3H3
InChIKeyZMUBBDGDFMAIMP-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.74
Rot. Bonds17

About methyl 11-methoxy-9-oxononadec-10-enoate

methyl 11-methoxy-9-oxononadec-10-enoate (PubChem CID 162902745) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl 11-methoxy-9-oxononadec-10-enoate.

Molecular Properties

Compound Namemethyl 11-methoxy-9-oxononadec-10-enoate
PubChem CID162902745
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl 11-methoxy-9-oxononadec-10-enoate
SMILESCCCCCCCCC(=CC(=O)CCCCCCCC(=O)OC)OC
InChIInChI=1S/C21H38O4/c1-4-5-6-7-10-13-16-20(24-2)18-19(22)15-12-9-8-11-14-17-21(23)25-3/h18H,4-17H2,1-3H3
InChIKeyZMUBBDGDFMAIMP-UHFFFAOYSA-N
XLogP5.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl Oleate
CID 5364509
Methyl linoleate
CID 5284421
Methyl Linolenate
CID 5319706
Methyl palmitoleate
CID 643801
Methyl elaidate
CID 5280590
Methyl linolelaidate
CID 5362793
Methyl 9,12-octadecadienoate
CID 8203
9-Octadecenoic acid, methyl ester
CID 8202
Methyl gadoleate
CID 13908975
methyl (Z)-7-hexadecenoate
CID 14029831
Methyl dihomo-gamma-linolenate
CID 5363092
Methyl erucate
CID 5364423

Frequently Asked Questions

What is the IUPAC name of methyl 11-methoxy-9-oxononadec-10-enoate?
The IUPAC name of methyl 11-methoxy-9-oxononadec-10-enoate (CID 162902745) is methyl 11-methoxy-9-oxononadec-10-enoate.
What is the SMILES notation for methyl 11-methoxy-9-oxononadec-10-enoate?
The canonical SMILES for methyl 11-methoxy-9-oxononadec-10-enoate is CCCCCCCCC(=CC(=O)CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl 11-methoxy-9-oxononadec-10-enoate?
The InChIKey is ZMUBBDGDFMAIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-4-5-6-7-10-13-16-20(24-2)18-19(22)15-12-9-8-11-14-17-21(23)25-3/h18H,4-17H2,1-3H3.
What are the key properties of methyl 11-methoxy-9-oxononadec-10-enoate?
methyl 11-methoxy-9-oxononadec-10-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.74, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methoxy-9-oxononadec-10-enoate is sourced from PubChem (CID 162902745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).