4-but-3-enyl-4-propyloxane

C12H22O — CID 156531581

IUPAC4-but-3-enyl-4-propyloxane
SMILESC=CCCC1(CCC)CCOCC1
InChIInChI=1S/C12H22O/c1-3-5-7-12(6-4-2)8-10-13-11-9-12/h3H,1,4-11H2,2H3
InChIKeyWDALXJUSKMDWHE-UHFFFAOYSA-N
MW182.31 g/mol
LogP3.55
Rot. Bonds5

About 4-but-3-enyl-4-propyloxane

4-but-3-enyl-4-propyloxane (PubChem CID 156531581) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is 4-but-3-enyl-4-propyloxane.

Molecular Properties

Compound Name4-but-3-enyl-4-propyloxane
PubChem CID156531581
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name4-but-3-enyl-4-propyloxane
SMILESC=CCCC1(CCC)CCOCC1
InChIInChI=1S/C12H22O/c1-3-5-7-12(6-4-2)8-10-13-11-9-12/h3H,1,4-11H2,2H3
InChIKeyWDALXJUSKMDWHE-UHFFFAOYSA-N
XLogP3.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-4-propyloxane?
The IUPAC name of 4-but-3-enyl-4-propyloxane (CID 156531581) is 4-but-3-enyl-4-propyloxane.
What is the SMILES notation for 4-but-3-enyl-4-propyloxane?
The canonical SMILES for 4-but-3-enyl-4-propyloxane is C=CCCC1(CCC)CCOCC1.
What is the InChIKey of 4-but-3-enyl-4-propyloxane?
The InChIKey is WDALXJUSKMDWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O/c1-3-5-7-12(6-4-2)8-10-13-11-9-12/h3H,1,4-11H2,2H3.
What are the key properties of 4-but-3-enyl-4-propyloxane?
4-but-3-enyl-4-propyloxane has a molecular weight of 182.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-4-propyloxane is sourced from PubChem (CID 156531581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).