1-but-2-enoxyoctadecane

C22H44O — CID 123608986

IUPAC1-but-2-enoxyoctadecane
SMILESCC=CCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-6-4-2/h4,6H,3,5,7-22H2,1-2H3
InChIKeyKXHSOWSBHUVUKT-UHFFFAOYSA-N
MW324.59 g/mol
LogP7.84
Rot. Bonds19

About 1-but-2-enoxyoctadecane

1-but-2-enoxyoctadecane (PubChem CID 123608986) has the molecular formula C22H44O and a molecular weight of 324.59 g/mol. Its IUPAC name is 1-but-2-enoxyoctadecane.

Molecular Properties

Compound Name1-but-2-enoxyoctadecane
PubChem CID123608986
Molecular FormulaC22H44O
Molecular Weight324.59 g/mol
Exact Mass324.34
IUPAC Name1-but-2-enoxyoctadecane
SMILESCC=CCOCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C22H44O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-6-4-2/h4,6H,3,5,7-22H2,1-2H3
InChIKeyKXHSOWSBHUVUKT-UHFFFAOYSA-N
XLogP7.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.59
LogP ≤ 57.84
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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Related Compounds

1-[(E)-but-2-enoxy]hexadecane
CID 88726636
1-but-2-enoxybutane
CID 543904
1,6-bis(but-2-enoxy)hexane
CID 173425920
1-[(2E,4E)-hexa-2,4-dienoxy]octane
CID 122683183
(Z)-4-dodecoxybut-2-en-1-ol
CID 6912104
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxyoctadecane?
The IUPAC name of 1-but-2-enoxyoctadecane (CID 123608986) is 1-but-2-enoxyoctadecane.
What is the SMILES notation for 1-but-2-enoxyoctadecane?
The canonical SMILES for 1-but-2-enoxyoctadecane is CC=CCOCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-but-2-enoxyoctadecane?
The InChIKey is KXHSOWSBHUVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-23-21-6-4-2/h4,6H,3,5,7-22H2,1-2H3.
What are the key properties of 1-but-2-enoxyoctadecane?
1-but-2-enoxyoctadecane has a molecular weight of 324.59 g/mol, XLogP of 7.84, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxyoctadecane is sourced from PubChem (CID 123608986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).