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

C23H46O — CID 175042117

IUPAC1-(3-methylbut-2-en-2-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(C)=C(C)C
InChIInChI=1S/C23H46O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(4)22(2)3/h5-21H2,1-4H3
InChIKeyQHDRGTIEWIAEOI-UHFFFAOYSA-N
MW338.62 g/mol
LogP8.58
Rot. Bonds18

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

1-(3-methylbut-2-en-2-yloxy)octadecane (PubChem CID 175042117) has the molecular formula C23H46O and a molecular weight of 338.62 g/mol. Its IUPAC name is 1-(3-methylbut-2-en-2-yloxy)octadecane.

Molecular Properties

Compound Name1-(3-methylbut-2-en-2-yloxy)octadecane
PubChem CID175042117
Molecular FormulaC23H46O
Molecular Weight338.62 g/mol
Exact Mass338.35
IUPAC Name1-(3-methylbut-2-en-2-yloxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(C)=C(C)C
InChIInChI=1S/C23H46O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(4)22(2)3/h5-21H2,1-4H3
InChIKeyQHDRGTIEWIAEOI-UHFFFAOYSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-Dodecoxyethylidenecyclopropane
CID 85682079
1-[4,4,4-Trifluoro-3-(trifluoromethyl)but-2-en-2-yl]oxyicosane
CID 54377063
1-(3-Methylbut-2-en-2-yloxy)octane
CID 20647696
1-(2-Methylprop-1-enoxy)dodecane
CID 22234794
1-(2-Methylprop-1-enoxy)octadecane
CID 22234836
1-(2-Methylprop-1-enoxy)hexadecane
CID 89559582
17-(2-Methylprop-1-enoxy)tetratriacontane
CID 89559847
1-But-2-en-2-yloxydodecane
CID 139974498
1-But-2-en-2-yloxyhexadecane
CID 139974499
1-But-2-en-2-yloxytridecane
CID 139974500
1-But-2-en-2-yloxypentadecane
CID 139974502
1-But-2-en-2-yloxyicosane
CID 139974504

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbut-2-en-2-yloxy)octadecane?
The IUPAC name of 1-(3-methylbut-2-en-2-yloxy)octadecane (CID 175042117) is 1-(3-methylbut-2-en-2-yloxy)octadecane.
What is the SMILES notation for 1-(3-methylbut-2-en-2-yloxy)octadecane?
The canonical SMILES for 1-(3-methylbut-2-en-2-yloxy)octadecane is CCCCCCCCCCCCCCCCCCOC(C)=C(C)C.
What is the InChIKey of 1-(3-methylbut-2-en-2-yloxy)octadecane?
The InChIKey is QHDRGTIEWIAEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24-23(4)22(2)3/h5-21H2,1-4H3.
What are the key properties of 1-(3-methylbut-2-en-2-yloxy)octadecane?
1-(3-methylbut-2-en-2-yloxy)octadecane has a molecular weight of 338.62 g/mol, XLogP of 8.58, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbut-2-en-2-yloxy)octadecane is sourced from PubChem (CID 175042117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).