methyl 13-oxotridecanoate

C14H26O3 — CID 10331995

IUPACmethyl 13-oxotridecanoate
SMILESCOC(=O)CCCCCCCCCCCC=O
InChIInChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3
InChIKeyQQPFEUUPMQPRCT-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.65
Rot. Bonds12

About methyl 13-oxotridecanoate

methyl 13-oxotridecanoate (PubChem CID 10331995) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 13-oxotridecanoate.

Molecular Properties

Compound Namemethyl 13-oxotridecanoate
PubChem CID10331995
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namemethyl 13-oxotridecanoate
SMILESCOC(=O)CCCCCCCCCCCC=O
InChIInChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3
InChIKeyQQPFEUUPMQPRCT-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.65
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'}

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Related Compounds

methyl 10-oxodecanoate
CID 519005
methyl 12-hydroxydodecanoate;methyl 12-oxododecanoate
CID 162225172
dimethyl (E)-triacont-15-enedioate
CID 10767955
dimethyl tricosanedioate
CID 12632762
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
methyl (E)-12-oxododec-9-enoate
CID 5364512
methyl 4-methyl-5-oxopentanoate;methyl 6-oxohexanoate
CID 159888667
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
methyl 12-oxododec-8-ynoate
CID 131858509
12,12-dimethoxydodecanoic acid;methyl 12-oxododecanoate
CID 157181601
methyl 8-[2-(methylamino)ethyl-(6-oxohexyl)amino]octanoate
CID 168894509

Frequently Asked Questions

What is the IUPAC name of methyl 13-oxotridecanoate?
The IUPAC name of methyl 13-oxotridecanoate (CID 10331995) is methyl 13-oxotridecanoate.
What is the SMILES notation for methyl 13-oxotridecanoate?
The canonical SMILES for methyl 13-oxotridecanoate is COC(=O)CCCCCCCCCCCC=O.
What is the InChIKey of methyl 13-oxotridecanoate?
The InChIKey is QQPFEUUPMQPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-17-14(16)12-10-8-6-4-2-3-5-7-9-11-13-15/h13H,2-12H2,1H3.
What are the key properties of methyl 13-oxotridecanoate?
methyl 13-oxotridecanoate has a molecular weight of 242.36 g/mol, XLogP of 3.65, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 13-oxotridecanoate is sourced from PubChem (CID 10331995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).