3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane

C20H30O3 — CID 87898596

IUPAC3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane
SMILESC=CC(CC1CCC2OC2C1)OC(C=C)CC1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h3-4,13-20H,1-2,5-12H2
InChIKeyPWTWRWCUQQEWDX-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.03
Rot. Bonds8

About 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane

3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 87898596) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID87898596
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane
SMILESC=CC(CC1CCC2OC2C1)OC(C=C)CC1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h3-4,13-20H,1-2,5-12H2
InChIKeyPWTWRWCUQQEWDX-UHFFFAOYSA-N
XLogP4.03
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane (CID 87898596) is 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane is C=CC(CC1CCC2OC2C1)OC(C=C)CC1CCC2OC2C1.
What is the InChIKey of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PWTWRWCUQQEWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-3-15(9-13-5-7-17-19(11-13)22-17)21-16(4-2)10-14-6-8-18-20(12-14)23-18/h3-4,13-20H,1-2,5-12H2.
What are the key properties of 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 318.46 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)but-3-en-2-yloxy]but-3-enyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 87898596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).