methyl 10-methyldodecanoate

C14H28O2 — CID 521323

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

About methyl 10-methyldodecanoate

methyl 10-methyldodecanoate (PubChem CID 521323) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is methyl 10-methyldodecanoate.

Molecular Properties

Compound Namemethyl 10-methyldodecanoate
PubChem CID521323
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namemethyl 10-methyldodecanoate
SMILESCCC(C)CCCCCCCCC(=O)OC
InChIInChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3
InChIKeyTXYNTTGOJGLDCB-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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Frequently Asked Questions

What is the IUPAC name of methyl 10-methyldodecanoate?
The IUPAC name of methyl 10-methyldodecanoate (CID 521323) is methyl 10-methyldodecanoate.
What is the SMILES notation for methyl 10-methyldodecanoate?
The canonical SMILES for methyl 10-methyldodecanoate is CCC(C)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl 10-methyldodecanoate?
The InChIKey is TXYNTTGOJGLDCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-4-13(2)11-9-7-5-6-8-10-12-14(15)16-3/h13H,4-12H2,1-3H3.
What are the key properties of methyl 10-methyldodecanoate?
methyl 10-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 10-methyldodecanoate is sourced from PubChem (CID 521323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).