methyl octadec-9-ynoate

C19H34O2 — CID 534587

IUPACmethyl octadec-9-ynoate
SMILESCCCCCCCCC#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3
InChIKeyVGXHOYHYUMFLPG-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.64
Rot. Bonds13

About methyl octadec-9-ynoate

methyl octadec-9-ynoate (PubChem CID 534587) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl octadec-9-ynoate.

Molecular Properties

Compound Namemethyl octadec-9-ynoate
PubChem CID534587
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namemethyl octadec-9-ynoate
SMILESCCCCCCCCC#CCCCCCCCC(=O)OC
InChIInChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3
InChIKeyVGXHOYHYUMFLPG-UHFFFAOYSA-N
XLogP5.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 8-oxooctadec-9-ynoate
CID 71332554
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
methyl heptanoate;dihydrochloride
CID 140971064
CID 159528754
CID 159528754
methyl nonanoate;hydrochloride
CID 141151355
methanol;methyl decanoate
CID 174459243
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637

Frequently Asked Questions

What is the IUPAC name of methyl octadec-9-ynoate?
The IUPAC name of methyl octadec-9-ynoate (CID 534587) is methyl octadec-9-ynoate.
What is the SMILES notation for methyl octadec-9-ynoate?
The canonical SMILES for methyl octadec-9-ynoate is CCCCCCCCC#CCCCCCCCC(=O)OC.
What is the InChIKey of methyl octadec-9-ynoate?
The InChIKey is VGXHOYHYUMFLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-9,12-18H2,1-2H3.
What are the key properties of methyl octadec-9-ynoate?
methyl octadec-9-ynoate has a molecular weight of 294.48 g/mol, XLogP of 5.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl octadec-9-ynoate is sourced from PubChem (CID 534587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).