methyl 8-oxooctadec-9-ynoate

C19H32O3 — CID 71332554

IUPACmethyl 8-oxooctadec-9-ynoate
SMILESCCCCCCCCC#CC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3
InChIKeyNLEWYDKBCGSSNV-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.82
Rot. Bonds13

About methyl 8-oxooctadec-9-ynoate

methyl 8-oxooctadec-9-ynoate (PubChem CID 71332554) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is methyl 8-oxooctadec-9-ynoate.

Molecular Properties

Compound Namemethyl 8-oxooctadec-9-ynoate
PubChem CID71332554
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Namemethyl 8-oxooctadec-9-ynoate
SMILESCCCCCCCCC#CC(=O)CCCCCCC(=O)OC
InChIInChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3
InChIKeyNLEWYDKBCGSSNV-UHFFFAOYSA-N
XLogP4.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 octadec-9-ynoate
CID 534587
tetradec-7-yn-6-one
CID 12537067
pentadec-8-yn-7-one
CID 10846701
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl 11-hydroxyoctadeca-9,12-diynoate
CID 10913809
ethyl 6-oxododec-7-ynoate
CID 12023271
CID 159528754
CID 159528754
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355

Frequently Asked Questions

What is the IUPAC name of methyl 8-oxooctadec-9-ynoate?
The IUPAC name of methyl 8-oxooctadec-9-ynoate (CID 71332554) is methyl 8-oxooctadec-9-ynoate.
What is the SMILES notation for methyl 8-oxooctadec-9-ynoate?
The canonical SMILES for methyl 8-oxooctadec-9-ynoate is CCCCCCCCC#CC(=O)CCCCCCC(=O)OC.
What is the InChIKey of methyl 8-oxooctadec-9-ynoate?
The InChIKey is NLEWYDKBCGSSNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-3-4-5-6-7-8-9-12-15-18(20)16-13-10-11-14-17-19(21)22-2/h3-11,13-14,16-17H2,1-2H3.
What are the key properties of methyl 8-oxooctadec-9-ynoate?
methyl 8-oxooctadec-9-ynoate has a molecular weight of 308.46 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-oxooctadec-9-ynoate is sourced from PubChem (CID 71332554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).