methyl 2-methyl-3-oxododecanoate

C14H26O3 — CID 86063741

IUPACmethyl 2-methyl-3-oxododecanoate
SMILESCCCCCCCCCC(=O)C(C)C(=O)OC
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17-3/h12H,4-11H2,1-3H3
InChIKeyPCFKABLMDHDYRX-UHFFFAOYSA-N
MW242.36 g/mol
LogP3.51
Rot. Bonds10

About methyl 2-methyl-3-oxododecanoate

methyl 2-methyl-3-oxododecanoate (PubChem CID 86063741) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is methyl 2-methyl-3-oxododecanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxododecanoate
PubChem CID86063741
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Namemethyl 2-methyl-3-oxododecanoate
SMILESCCCCCCCCCC(=O)C(C)C(=O)OC
InChIInChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17-3/h12H,4-11H2,1-3H3
InChIKeyPCFKABLMDHDYRX-UHFFFAOYSA-N
XLogP3.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

25-methylnonatetracontane-24,26-dione
CID 173069947
2-methyl-3-oxooctadecanamide
CID 141179225
methyl 2-fluoro-3-oxododecanoate
CID 141197568
methyl 2,10-dimethyl-3-oxoundec-9-enoate
CID 549709
1-O-heptyl 3-O-methyl 2-methylpropanedioate
CID 57077304
2-methyl-3-oxoicosanethioic S-acid
CID 141055221
methyl 2-acetyl-3-oxooctanoate
CID 10976817
(3S)-3-methylnonane-2,4-dione
CID 76962575
methyl 2-(hexadecanoylamino)-3-oxohexadecanoate
CID 102380444
methyl (2S)-2,6-diamino-7-oxoicosanoate
CID 163979090
dimethyl 2-dodecanoylbutanedioate
CID 154261053
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxododecanoate?
The IUPAC name of methyl 2-methyl-3-oxododecanoate (CID 86063741) is methyl 2-methyl-3-oxododecanoate.
What is the SMILES notation for methyl 2-methyl-3-oxododecanoate?
The canonical SMILES for methyl 2-methyl-3-oxododecanoate is CCCCCCCCCC(=O)C(C)C(=O)OC.
What is the InChIKey of methyl 2-methyl-3-oxododecanoate?
The InChIKey is PCFKABLMDHDYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-4-5-6-7-8-9-10-11-13(15)12(2)14(16)17-3/h12H,4-11H2,1-3H3.
What are the key properties of methyl 2-methyl-3-oxododecanoate?
methyl 2-methyl-3-oxododecanoate has a molecular weight of 242.36 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxododecanoate is sourced from PubChem (CID 86063741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).