1-but-2-en-2-yloxyhexadecane

C20H40O — CID 139974499

IUPAC1-but-2-en-2-yloxyhexadecane
SMILESCC=C(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/h5H,4,6-19H2,1-3H3
InChIKeyNUBMSFZBHGLZPG-UHFFFAOYSA-N
MW296.54 g/mol
LogP7.41
Rot. Bonds16

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

1-but-2-en-2-yloxyhexadecane (PubChem CID 139974499) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 1-but-2-en-2-yloxyhexadecane.

Molecular Properties

Compound Name1-but-2-en-2-yloxyhexadecane
PubChem CID139974499
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name1-but-2-en-2-yloxyhexadecane
SMILESCC=C(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/h5H,4,6-19H2,1-3H3
InChIKeyNUBMSFZBHGLZPG-UHFFFAOYSA-N
XLogP7.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 57.41
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-[(E)-prop-1-enoxy]hexadecane
CID 20501241
Lauryl hexaoxyethylene
CID 21407036
Isopropenyl octadecyl ether
CID 22407739
1-[(Prop-1-en-2-yl)oxy]dodecane
CID 71365772
1-[(Z)-prop-1-enoxy]hexadecane
CID 87834889
n-Dodecyl nonaoxyethylene
CID 129694971
n-Decyl-pentaoxyethylene
CID 129694975
Dodecyl octaoxyethylene
CID 22145312
Octyl hexaoxyethylene
CID 129678610
Octyl nona-oxyethylene
CID 129678613
Hexadecyl hexaoxyethylene
CID 129717143
Ethylidene dioctadecyl ether
CID 129727682

Frequently Asked Questions

What is the IUPAC name of 1-but-2-en-2-yloxyhexadecane?
The IUPAC name of 1-but-2-en-2-yloxyhexadecane (CID 139974499) is 1-but-2-en-2-yloxyhexadecane.
What is the SMILES notation for 1-but-2-en-2-yloxyhexadecane?
The canonical SMILES for 1-but-2-en-2-yloxyhexadecane is CC=C(C)OCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-but-2-en-2-yloxyhexadecane?
The InChIKey is NUBMSFZBHGLZPG-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/h5H,4,6-19H2,1-3H3.
What are the key properties of 1-but-2-en-2-yloxyhexadecane?
1-but-2-en-2-yloxyhexadecane has a molecular weight of 296.54 g/mol, XLogP of 7.41, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-en-2-yloxyhexadecane is sourced from PubChem (CID 139974499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).