methyl 2-oxononadec-10-ynoate

C20H34O3 — CID 10639602

IUPACmethyl 2-oxononadec-10-ynoate
SMILESCCCCCCCCC#CCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C20H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-2/h3-9,12-18H2,1-2H3
InChIKeyPJTRRUACLWOCAD-UHFFFAOYSA-N
MW322.49 g/mol
LogP5.21
Rot. Bonds14

About methyl 2-oxononadec-10-ynoate

methyl 2-oxononadec-10-ynoate (PubChem CID 10639602) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is methyl 2-oxononadec-10-ynoate.

Molecular Properties

Compound Namemethyl 2-oxononadec-10-ynoate
PubChem CID10639602
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Namemethyl 2-oxononadec-10-ynoate
SMILESCCCCCCCCC#CCCCCCCCC(=O)C(=O)OC
InChIInChI=1S/C20H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-2/h3-9,12-18H2,1-2H3
InChIKeyPJTRRUACLWOCAD-UHFFFAOYSA-N
XLogP5.21
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl octadec-9-ynoate
CID 534587
methyl 2,3-dioxotetracosanoate
CID 174604559
dotriacont-13-ynoic acid
CID 16654690
docosa-7,15-diynoic acid
CID 87546312
pentacos-6-ynoic acid
CID 71542375
carbonic acid;tetradec-7-yne
CID 90353944
dodec-6-ynoic acid
CID 5312609
docos-13-ynoate;bis(trimethylazanium);chloride
CID 141426777
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
methyl 8-oxooctadec-9-ynoate
CID 71332554
octadeca-4,8-diynoic acid
CID 5312650
hexadec-5-ynoic acid
CID 15958429

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxononadec-10-ynoate?
The IUPAC name of methyl 2-oxononadec-10-ynoate (CID 10639602) is methyl 2-oxononadec-10-ynoate.
What is the SMILES notation for methyl 2-oxononadec-10-ynoate?
The canonical SMILES for methyl 2-oxononadec-10-ynoate is CCCCCCCCC#CCCCCCCCC(=O)C(=O)OC.
What is the InChIKey of methyl 2-oxononadec-10-ynoate?
The InChIKey is PJTRRUACLWOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(21)20(22)23-2/h3-9,12-18H2,1-2H3.
What are the key properties of methyl 2-oxononadec-10-ynoate?
methyl 2-oxononadec-10-ynoate has a molecular weight of 322.49 g/mol, XLogP of 5.21, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxononadec-10-ynoate is sourced from PubChem (CID 10639602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).