methyl 11-methoxy-8-oxoundec-9-ynoate

C13H20O4 — CID 134836180

IUPACmethyl 11-methoxy-8-oxoundec-9-ynoate
SMILESCOCC#CC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C13H20O4/c1-16-11-7-9-12(14)8-5-3-4-6-10-13(15)17-2/h3-6,8,10-11H2,1-2H3
InChIKeyDOAJCSIRWDDSTQ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.72
Rot. Bonds8

About methyl 11-methoxy-8-oxoundec-9-ynoate

methyl 11-methoxy-8-oxoundec-9-ynoate (PubChem CID 134836180) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 11-methoxy-8-oxoundec-9-ynoate.

Molecular Properties

Compound Namemethyl 11-methoxy-8-oxoundec-9-ynoate
PubChem CID134836180
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 11-methoxy-8-oxoundec-9-ynoate
SMILESCOCC#CC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C13H20O4/c1-16-11-7-9-12(14)8-5-3-4-6-10-13(15)17-2/h3-6,8,10-11H2,1-2H3
InChIKeyDOAJCSIRWDDSTQ-UHFFFAOYSA-N
XLogP1.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 8-oxooctadec-9-ynoate
CID 71332554
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
dimethyl 9-oxooctadecanedioate
CID 544455
dimethyl hexanedioate;molecular hydrogen
CID 173272620
methyl 20-bromoicosanoate
CID 155895697
dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
methyl octadecanoate;methyl octanoate
CID 157178883

Frequently Asked Questions

What is the IUPAC name of methyl 11-methoxy-8-oxoundec-9-ynoate?
The IUPAC name of methyl 11-methoxy-8-oxoundec-9-ynoate (CID 134836180) is methyl 11-methoxy-8-oxoundec-9-ynoate.
What is the SMILES notation for methyl 11-methoxy-8-oxoundec-9-ynoate?
The canonical SMILES for methyl 11-methoxy-8-oxoundec-9-ynoate is COCC#CC(=O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 11-methoxy-8-oxoundec-9-ynoate?
The InChIKey is DOAJCSIRWDDSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-16-11-7-9-12(14)8-5-3-4-6-10-13(15)17-2/h3-6,8,10-11H2,1-2H3.
What are the key properties of methyl 11-methoxy-8-oxoundec-9-ynoate?
methyl 11-methoxy-8-oxoundec-9-ynoate has a molecular weight of 240.30 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 11-methoxy-8-oxoundec-9-ynoate is sourced from PubChem (CID 134836180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).