buta-1,3-diene;oxane

C9H16O — CID 155146683

IUPACbuta-1,3-diene;oxane
SMILESC1CCOCC1.C=CC=C
InChIInChI=1S/C5H10O.C4H6/c1-2-4-6-5-3-1;1-3-4-2/h1-5H2;3-4H,1-2H2
InChIKeyAGRSYTMCWWNXRA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.55
Rot. Bonds1

About buta-1,3-diene;oxane

buta-1,3-diene;oxane (PubChem CID 155146683) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is buta-1,3-diene;oxane.

Molecular Properties

Compound Namebuta-1,3-diene;oxane
PubChem CID155146683
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Namebuta-1,3-diene;oxane
SMILESC1CCOCC1.C=CC=C
InChIInChI=1S/C5H10O.C4H6/c1-2-4-6-5-3-1;1-3-4-2/h1-5H2;3-4H,1-2H2
InChIKeyAGRSYTMCWWNXRA-UHFFFAOYSA-N
XLogP2.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;oxane?
The IUPAC name of buta-1,3-diene;oxane (CID 155146683) is buta-1,3-diene;oxane.
What is the SMILES notation for buta-1,3-diene;oxane?
The canonical SMILES for buta-1,3-diene;oxane is C1CCOCC1.C=CC=C.
What is the InChIKey of buta-1,3-diene;oxane?
The InChIKey is AGRSYTMCWWNXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.C4H6/c1-2-4-6-5-3-1;1-3-4-2/h1-5H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;oxane?
buta-1,3-diene;oxane has a molecular weight of 140.23 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;oxane is sourced from PubChem (CID 155146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).