methyl 7-methyldodecanoate

C14H28O2 — CID 162457531

IUPACmethyl 7-methyldodecanoate
SMILESCCCCCC(C)CCCCCC(=O)OC
InChIInChI=1S/C14H28O2/c1-4-5-7-10-13(2)11-8-6-9-12-14(15)16-3/h13H,4-12H2,1-3H3
InChIKeyLUNASTDTUTXSTK-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds10

About methyl 7-methyldodecanoate

methyl 7-methyldodecanoate (PubChem CID 162457531) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is methyl 7-methyldodecanoate.

Molecular Properties

Compound Namemethyl 7-methyldodecanoate
PubChem CID162457531
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namemethyl 7-methyldodecanoate
SMILESCCCCCC(C)CCCCCC(=O)OC
InChIInChI=1S/C14H28O2/c1-4-5-7-10-13(2)11-8-6-9-12-14(15)16-3/h13H,4-12H2,1-3H3
InChIKeyLUNASTDTUTXSTK-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 17-methyltetracosanoate
CID 91697154
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 10,15-dimethylheptadecanoate
CID 162457552
dimethyl 4-methyltetradecanedioate
CID 87116988
trideuteriomethyl 10-methyloctadecanoate
CID 171381344
methyl 9,13-dimethylpentadecanoate
CID 162457550
methyl (18R)-18-methylicosanoate
CID 102237844
methyl 23-methylpentacosanoate
CID 15047975
methyl 11-methyltridecanoate
CID 14122942
methyl octadecanoate;methyl octanoate
CID 157178883
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyldodecanoate?
The IUPAC name of methyl 7-methyldodecanoate (CID 162457531) is methyl 7-methyldodecanoate.
What is the SMILES notation for methyl 7-methyldodecanoate?
The canonical SMILES for methyl 7-methyldodecanoate is CCCCCC(C)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-methyldodecanoate?
The InChIKey is LUNASTDTUTXSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-5-7-10-13(2)11-8-6-9-12-14(15)16-3/h13H,4-12H2,1-3H3.
What are the key properties of methyl 7-methyldodecanoate?
methyl 7-methyldodecanoate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyldodecanoate is sourced from PubChem (CID 162457531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).