1-buta-1,3-dien-2-yloxydocosane

C26H50O — CID 166669930

IUPAC1-buta-1,3-dien-2-yloxydocosane
SMILESC=CC(=C)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-26(3)5-2/h5H,2-4,6-25H2,1H3
InChIKeyFJKMPAWCOUXNOI-UHFFFAOYSA-N
MW378.69 g/mol
LogP9.52
Rot. Bonds23

About 1-buta-1,3-dien-2-yloxydocosane

1-buta-1,3-dien-2-yloxydocosane (PubChem CID 166669930) has the molecular formula C26H50O and a molecular weight of 378.69 g/mol. Its IUPAC name is 1-buta-1,3-dien-2-yloxydocosane.

Molecular Properties

Compound Name1-buta-1,3-dien-2-yloxydocosane
PubChem CID166669930
Molecular FormulaC26H50O
Molecular Weight378.69 g/mol
Exact Mass378.39
IUPAC Name1-buta-1,3-dien-2-yloxydocosane
SMILESC=CC(=C)OCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C26H50O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-26(3)5-2/h5H,2-4,6-25H2,1H3
InChIKeyFJKMPAWCOUXNOI-UHFFFAOYSA-N
XLogP9.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.69
LogP ≤ 59.52
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
4-buta-1,3-dien-2-yloxybutyl acetate
CID 89122366
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
1-but-1-en-2-yloxyhexane
CID 57257919
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168

Frequently Asked Questions

What is the IUPAC name of 1-buta-1,3-dien-2-yloxydocosane?
The IUPAC name of 1-buta-1,3-dien-2-yloxydocosane (CID 166669930) is 1-buta-1,3-dien-2-yloxydocosane.
What is the SMILES notation for 1-buta-1,3-dien-2-yloxydocosane?
The canonical SMILES for 1-buta-1,3-dien-2-yloxydocosane is C=CC(=C)OCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-buta-1,3-dien-2-yloxydocosane?
The InChIKey is FJKMPAWCOUXNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-26(3)5-2/h5H,2-4,6-25H2,1H3.
What are the key properties of 1-buta-1,3-dien-2-yloxydocosane?
1-buta-1,3-dien-2-yloxydocosane has a molecular weight of 378.69 g/mol, XLogP of 9.52, 23 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-buta-1,3-dien-2-yloxydocosane is sourced from PubChem (CID 166669930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).