1-[(E)-but-2-enoxy]hexadecane

C20H40O — CID 88726636

IUPAC1-[(E)-but-2-enoxy]hexadecane
SMILESC/C=C/COCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-6-4-2/h4,6H,3,5,7-20H2,1-2H3/b6-4+
InChIKeyQWDHTZVWVIQSEU-GQCTYLIASA-N
MW296.54 g/mol
LogP7.06
Rot. Bonds17

About 1-[(E)-but-2-enoxy]hexadecane

1-[(E)-but-2-enoxy]hexadecane (PubChem CID 88726636) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-[(E)-but-2-enoxy]hexadecane.

Molecular Properties

Compound Name1-[(E)-but-2-enoxy]hexadecane
PubChem CID88726636
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name1-[(E)-but-2-enoxy]hexadecane
SMILESC/C=C/COCCCCCCCCCCCCCCCC
InChIInChI=1S/C20H40O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-6-4-2/h4,6H,3,5,7-20H2,1-2H3/b6-4+
InChIKeyQWDHTZVWVIQSEU-GQCTYLIASA-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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Related Compounds

1-but-2-enoxyoctadecane
CID 123608986
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-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enoxy]hexadecane?
The IUPAC name of 1-[(E)-but-2-enoxy]hexadecane (CID 88726636) is 1-[(E)-but-2-enoxy]hexadecane.
What is the SMILES notation for 1-[(E)-but-2-enoxy]hexadecane?
The canonical SMILES for 1-[(E)-but-2-enoxy]hexadecane is C/C=C/COCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-[(E)-but-2-enoxy]hexadecane?
The InChIKey is QWDHTZVWVIQSEU-GQCTYLIASA-N. The full InChI is InChI=1S/C20H40O/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-21-19-6-4-2/h4,6H,3,5,7-20H2,1-2H3/b6-4+.
What are the key properties of 1-[(E)-but-2-enoxy]hexadecane?
1-[(E)-but-2-enoxy]hexadecane 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-[(E)-but-2-enoxy]hexadecane is sourced from PubChem (CID 88726636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).