methyl 12-oxododec-8-ynoate

C13H20O3 — CID 131858509

IUPACmethyl 12-oxododec-8-ynoate
SMILESCOC(=O)CCCCCCC#CCCC=O
InChIInChI=1S/C13H20O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-3,5,7-11H2,1H3
InChIKeyHMSNFSBLAQRGIS-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.48
Rot. Bonds8

About methyl 12-oxododec-8-ynoate

methyl 12-oxododec-8-ynoate (PubChem CID 131858509) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 12-oxododec-8-ynoate.

Molecular Properties

Compound Namemethyl 12-oxododec-8-ynoate
PubChem CID131858509
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 12-oxododec-8-ynoate
SMILESCOC(=O)CCCCCCC#CCCC=O
InChIInChI=1S/C13H20O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-3,5,7-11H2,1H3
InChIKeyHMSNFSBLAQRGIS-UHFFFAOYSA-N
XLogP2.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 12-oxododec-8-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 13-oxotridecanoate
CID 10331995
methyl 10-oxodecanoate
CID 519005
methyl octadec-9-ynoate
CID 534587
methyl (Z)-octadec-7-en-11-ynoate
CID 131856280
dimethyl docosa-10,12-diynedioate;dimethyl tridecanedioate
CID 91139950
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
methyl henicosa-6,9,12,15,18-pentaynoate
CID 125272874
methyl (Z)-octadec-11-en-9,13-diynoate
CID 14921637
methyl octadec-10-en-5-ynoate
CID 71365129

Frequently Asked Questions

What is the IUPAC name of methyl 12-oxododec-8-ynoate?
The IUPAC name of methyl 12-oxododec-8-ynoate (CID 131858509) is methyl 12-oxododec-8-ynoate.
What is the SMILES notation for methyl 12-oxododec-8-ynoate?
The canonical SMILES for methyl 12-oxododec-8-ynoate is COC(=O)CCCCCCC#CCCC=O.
What is the InChIKey of methyl 12-oxododec-8-ynoate?
The InChIKey is HMSNFSBLAQRGIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-16-13(15)11-9-7-5-3-2-4-6-8-10-12-14/h12H,2-3,5,7-11H2,1H3.
What are the key properties of methyl 12-oxododec-8-ynoate?
methyl 12-oxododec-8-ynoate has a molecular weight of 224.30 g/mol, XLogP of 2.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-oxododec-8-ynoate is sourced from PubChem (CID 131858509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).