1-(2-methylbut-3-en-2-yloxy)hexadecane

C21H42O — CID 21242397

IUPAC1-(2-methylbut-3-en-2-yloxy)hexadecane
SMILESC=CC(C)(C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(3,4)6-2/h6H,2,5,7-20H2,1,3-4H3
InChIKeyQUPSWXKZRCMZMZ-UHFFFAOYSA-N
MW310.57 g/mol
LogP7.45
Rot. Bonds17

About 1-(2-methylbut-3-en-2-yloxy)hexadecane

1-(2-methylbut-3-en-2-yloxy)hexadecane (PubChem CID 21242397) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-(2-methylbut-3-en-2-yloxy)hexadecane.

Molecular Properties

Compound Name1-(2-methylbut-3-en-2-yloxy)hexadecane
PubChem CID21242397
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name1-(2-methylbut-3-en-2-yloxy)hexadecane
SMILESC=CC(C)(C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H42O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(3,4)6-2/h6H,2,5,7-20H2,1,3-4H3
InChIKeyQUPSWXKZRCMZMZ-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-methylbut-3-en-2-yloxy)hexadecane?
The IUPAC name of 1-(2-methylbut-3-en-2-yloxy)hexadecane (CID 21242397) is 1-(2-methylbut-3-en-2-yloxy)hexadecane.
What is the SMILES notation for 1-(2-methylbut-3-en-2-yloxy)hexadecane?
The canonical SMILES for 1-(2-methylbut-3-en-2-yloxy)hexadecane is C=CC(C)(C)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-(2-methylbut-3-en-2-yloxy)hexadecane?
The InChIKey is QUPSWXKZRCMZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-21(3,4)6-2/h6H,2,5,7-20H2,1,3-4H3.
What are the key properties of 1-(2-methylbut-3-en-2-yloxy)hexadecane?
1-(2-methylbut-3-en-2-yloxy)hexadecane has a molecular weight of 310.57 g/mol, XLogP of 7.45, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbut-3-en-2-yloxy)hexadecane is sourced from PubChem (CID 21242397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).