3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane

C20H30O3 — CID 143428421

IUPAC3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC=C(CC(C)COC(=C)C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-12(8-13(2)15-4-6-17-19(9-15)22-17)11-21-14(3)16-5-7-18-20(10-16)23-18/h12,15-20H,2-11H2,1H3
InChIKeyABVVMJMROXFHSA-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.23
Rot. Bonds7

About 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane

3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 143428421) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID143428421
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC=C(CC(C)COC(=C)C1CCC2OC2C1)C1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-12(8-13(2)15-4-6-17-19(9-15)22-17)11-21-14(3)16-5-7-18-20(10-16)23-18/h12,15-20H,2-11H2,1H3
InChIKeyABVVMJMROXFHSA-UHFFFAOYSA-N
XLogP4.23
TPSA34.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methylbutan-2-yloxy)-5-methylidene-4-oxatricyclo[4.3.1.13,8]undecane
CID 57623980
3-[1-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 87836302
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
3-[2-[3-(7-Oxabicyclo[4.1.0]heptan-3-yl)prop-1-en-2-yloxy]prop-2-enyl]-7-oxabicyclo[4.1.0]heptane
CID 88050304
CID 88288220
CID 88288220
Bis(1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptane);hydrate
CID 88503296
1-(3-Methylbutan-2-yloxymethyl)-5-methylidene-4-oxatricyclo[4.3.1.13,8]undecane
CID 88977761
3-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)ethenoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 89269188
1-Methyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 89274736
1-Methyl-5-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane
CID 89274737
3-Ethenyl-7-oxabicyclo[4.1.0]heptane;3-(2-heptoxyperoxyperoxyperoxybuta-2,3-dienyl)-7-oxabicyclo[4.1.0]heptane
CID 90942100
4-Ethenyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 123650706

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 143428421) is 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane is C=C(CC(C)COC(=C)C1CCC2OC2C1)C1CCC2OC2C1.
What is the InChIKey of 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is ABVVMJMROXFHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-12(8-13(2)15-4-6-17-19(9-15)22-17)11-21-14(3)16-5-7-18-20(10-16)23-18/h12,15-20H,2-11H2,1H3.
What are the key properties of 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane?
3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 318.46 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[1-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]pent-1-en-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 143428421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).