3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane

C22H38O3 — CID 139629248

IUPAC3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane
SMILESCCC=CC1(C)CCCOC1(C)OC1(C)OCCCC1(C)C=CCC
InChIInChI=1S/C22H38O3/c1-7-9-13-19(3)15-11-17-23-21(19,5)25-22(6)20(4,14-10-8-2)16-12-18-24-22/h9-10,13-14H,7-8,11-12,15-18H2,1-6H3
InChIKeyJLZMVGMZWOVPBT-UHFFFAOYSA-N
MW350.54 g/mol
LogP6.00
Rot. Bonds6

About 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane

3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane (PubChem CID 139629248) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane.

Molecular Properties

Compound Name3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane
PubChem CID139629248
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane
SMILESCCC=CC1(C)CCCOC1(C)OC1(C)OCCCC1(C)C=CCC
InChIInChI=1S/C22H38O3/c1-7-9-13-19(3)15-11-17-23-21(19,5)25-22(6)20(4,14-10-8-2)16-12-18-24-22/h9-10,13-14H,7-8,11-12,15-18H2,1-6H3
InChIKeyJLZMVGMZWOVPBT-UHFFFAOYSA-N
XLogP6.00
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane?
The IUPAC name of 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane (CID 139629248) is 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane.
What is the SMILES notation for 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane?
The canonical SMILES for 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane is CCC=CC1(C)CCCOC1(C)OC1(C)OCCCC1(C)C=CCC.
What is the InChIKey of 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane?
The InChIKey is JLZMVGMZWOVPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O3/c1-7-9-13-19(3)15-11-17-23-21(19,5)25-22(6)20(4,14-10-8-2)16-12-18-24-22/h9-10,13-14H,7-8,11-12,15-18H2,1-6H3.
What are the key properties of 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane?
3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane has a molecular weight of 350.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-enyl-2-(3-but-1-enyl-2,3-dimethyloxan-2-yl)oxy-2,3-dimethyloxane is sourced from PubChem (CID 139629248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).