methyl 3-methoxyoctadecanoate

C20H40O3 — CID 554628

IUPACmethyl 3-methoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)OC)OC
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22-2)18-20(21)23-3/h19H,4-18H2,1-3H3
InChIKeyWOAHZSYEFOOHQB-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.05
Rot. Bonds17

About methyl 3-methoxyoctadecanoate

methyl 3-methoxyoctadecanoate (PubChem CID 554628) has the molecular formula C20H40O3 and a molecular weight of 328.54 g/mol. Its IUPAC name is methyl 3-methoxyoctadecanoate.

Molecular Properties

Compound Namemethyl 3-methoxyoctadecanoate
PubChem CID554628
Molecular FormulaC20H40O3
Molecular Weight328.54 g/mol
Exact Mass328.30
IUPAC Namemethyl 3-methoxyoctadecanoate
SMILESCCCCCCCCCCCCCCCC(CC(=O)OC)OC
InChIInChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22-2)18-20(21)23-3/h19H,4-18H2,1-3H3
InChIKeyWOAHZSYEFOOHQB-UHFFFAOYSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-methoxyoctadecanoate?
The IUPAC name of methyl 3-methoxyoctadecanoate (CID 554628) is methyl 3-methoxyoctadecanoate.
What is the SMILES notation for methyl 3-methoxyoctadecanoate?
The canonical SMILES for methyl 3-methoxyoctadecanoate is CCCCCCCCCCCCCCCC(CC(=O)OC)OC.
What is the InChIKey of methyl 3-methoxyoctadecanoate?
The InChIKey is WOAHZSYEFOOHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22-2)18-20(21)23-3/h19H,4-18H2,1-3H3.
What are the key properties of methyl 3-methoxyoctadecanoate?
methyl 3-methoxyoctadecanoate has a molecular weight of 328.54 g/mol, XLogP of 6.05, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxyoctadecanoate is sourced from PubChem (CID 554628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).