3-methoxy-3-(prop-2-enoxymethyl)hexadecane

C21H42O2 — CID 87296349

IUPAC3-methoxy-3-(prop-2-enoxymethyl)hexadecane
SMILESC=CCOCC(CC)(CCCCCCCCCCCCC)OC
InChIInChI=1S/C21H42O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(7-3,22-4)20-23-19-6-2/h6H,2,5,7-20H2,1,3-4H3
InChIKeyJMUMYOPAMAQZEU-UHFFFAOYSA-N
MW326.57 g/mol
LogP6.69
Rot. Bonds18

About 3-methoxy-3-(prop-2-enoxymethyl)hexadecane

3-methoxy-3-(prop-2-enoxymethyl)hexadecane (PubChem CID 87296349) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is 3-methoxy-3-(prop-2-enoxymethyl)hexadecane.

Molecular Properties

Compound Name3-methoxy-3-(prop-2-enoxymethyl)hexadecane
PubChem CID87296349
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name3-methoxy-3-(prop-2-enoxymethyl)hexadecane
SMILESC=CCOCC(CC)(CCCCCCCCCCCCC)OC
InChIInChI=1S/C21H42O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(7-3,22-4)20-23-19-6-2/h6H,2,5,7-20H2,1,3-4H3
InChIKeyJMUMYOPAMAQZEU-UHFFFAOYSA-N
XLogP6.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-(prop-2-enoxymethyl)hexadecane?
The IUPAC name of 3-methoxy-3-(prop-2-enoxymethyl)hexadecane (CID 87296349) is 3-methoxy-3-(prop-2-enoxymethyl)hexadecane.
What is the SMILES notation for 3-methoxy-3-(prop-2-enoxymethyl)hexadecane?
The canonical SMILES for 3-methoxy-3-(prop-2-enoxymethyl)hexadecane is C=CCOCC(CC)(CCCCCCCCCCCCC)OC.
What is the InChIKey of 3-methoxy-3-(prop-2-enoxymethyl)hexadecane?
The InChIKey is JMUMYOPAMAQZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-21(7-3,22-4)20-23-19-6-2/h6H,2,5,7-20H2,1,3-4H3.
What are the key properties of 3-methoxy-3-(prop-2-enoxymethyl)hexadecane?
3-methoxy-3-(prop-2-enoxymethyl)hexadecane has a molecular weight of 326.57 g/mol, XLogP of 6.69, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(prop-2-enoxymethyl)hexadecane is sourced from PubChem (CID 87296349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).