1-but-3-en-2-yloxyhexadecane

C20H40O — CID 14500857

IUPAC1-but-3-en-2-yloxyhexadecane
SMILESC=CC(C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(3)5-2/h5,20H,2,4,6-19H2,1,3H3
InChIKeyWTJKATJQGZAVMF-UHFFFAOYSA-N
MW296.54 g/mol
LogP7.06
Rot. Bonds17

About 1-but-3-en-2-yloxyhexadecane

1-but-3-en-2-yloxyhexadecane (PubChem CID 14500857) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-but-3-en-2-yloxyhexadecane.

Molecular Properties

Compound Name1-but-3-en-2-yloxyhexadecane
PubChem CID14500857
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name1-but-3-en-2-yloxyhexadecane
SMILESC=CC(C)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(3)5-2/h5,20H,2,4,6-19H2,1,3H3
InChIKeyWTJKATJQGZAVMF-UHFFFAOYSA-N
XLogP7.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 57.06
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-but-3-en-2-yloxyhexadecane?
The IUPAC name of 1-but-3-en-2-yloxyhexadecane (CID 14500857) is 1-but-3-en-2-yloxyhexadecane.
What is the SMILES notation for 1-but-3-en-2-yloxyhexadecane?
The canonical SMILES for 1-but-3-en-2-yloxyhexadecane is C=CC(C)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-but-3-en-2-yloxyhexadecane?
The InChIKey is WTJKATJQGZAVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(3)5-2/h5,20H,2,4,6-19H2,1,3H3.
What are the key properties of 1-but-3-en-2-yloxyhexadecane?
1-but-3-en-2-yloxyhexadecane has a molecular weight of 296.54 g/mol, XLogP of 7.06, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yloxyhexadecane is sourced from PubChem (CID 14500857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).