methyl octadec-9-en-6-ynoate

C19H32O2 — CID 162935378

IUPACmethyl octadec-9-en-6-ynoate
SMILESCCCCCCCCC=CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12,15-18H2,1-2H3
InChIKeyJIPJVVIZTGWVIV-UHFFFAOYSA-N
MW292.46 g/mol
LogP5.42
Rot. Bonds12

About methyl octadec-9-en-6-ynoate

methyl octadec-9-en-6-ynoate (PubChem CID 162935378) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is methyl octadec-9-en-6-ynoate.

Molecular Properties

Compound Namemethyl octadec-9-en-6-ynoate
PubChem CID162935378
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Namemethyl octadec-9-en-6-ynoate
SMILESCCCCCCCCC=CCC#CCCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12,15-18H2,1-2H3
InChIKeyJIPJVVIZTGWVIV-UHFFFAOYSA-N
XLogP5.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.46
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl octadec-9-en-6-ynoate?
The IUPAC name of methyl octadec-9-en-6-ynoate (CID 162935378) is methyl octadec-9-en-6-ynoate.
What is the SMILES notation for methyl octadec-9-en-6-ynoate?
The canonical SMILES for methyl octadec-9-en-6-ynoate is CCCCCCCCC=CCC#CCCCCC(=O)OC.
What is the InChIKey of methyl octadec-9-en-6-ynoate?
The InChIKey is JIPJVVIZTGWVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h10-11H,3-9,12,15-18H2,1-2H3.
What are the key properties of methyl octadec-9-en-6-ynoate?
methyl octadec-9-en-6-ynoate has a molecular weight of 292.46 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-9-en-6-ynoate is sourced from PubChem (CID 162935378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).