methyl 2-methoxyhexadecanoate

C18H36O3 — CID 617760

IUPACmethyl 2-methoxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(OC)C(=O)OC
InChIInChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h17H,4-16H2,1-3H3
InChIKeyIQHRUOSDBAXDKA-UHFFFAOYSA-N
MW300.48 g/mol
LogP5.27
Rot. Bonds15

About methyl 2-methoxyhexadecanoate

methyl 2-methoxyhexadecanoate (PubChem CID 617760) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is methyl 2-methoxyhexadecanoate.

Molecular Properties

Compound Namemethyl 2-methoxyhexadecanoate
PubChem CID617760
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Namemethyl 2-methoxyhexadecanoate
SMILESCCCCCCCCCCCCCCC(OC)C(=O)OC
InChIInChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h17H,4-16H2,1-3H3
InChIKeyIQHRUOSDBAXDKA-UHFFFAOYSA-N
XLogP5.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.48
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-methoxyhexadecanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxyhexadecanoate?
The IUPAC name of methyl 2-methoxyhexadecanoate (CID 617760) is methyl 2-methoxyhexadecanoate.
What is the SMILES notation for methyl 2-methoxyhexadecanoate?
The canonical SMILES for methyl 2-methoxyhexadecanoate is CCCCCCCCCCCCCCC(OC)C(=O)OC.
What is the InChIKey of methyl 2-methoxyhexadecanoate?
The InChIKey is IQHRUOSDBAXDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(20-2)18(19)21-3/h17H,4-16H2,1-3H3.
What are the key properties of methyl 2-methoxyhexadecanoate?
methyl 2-methoxyhexadecanoate has a molecular weight of 300.48 g/mol, XLogP of 5.27, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxyhexadecanoate is sourced from PubChem (CID 617760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).