1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane

C13H22O2 — CID 100953065

IUPAC1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=CCOC(C)(C)C1CCCC2(C)OC12
InChIInChI=1S/C13H22O2/c1-5-9-14-12(2,3)10-7-6-8-13(4)11(10)15-13/h5,10-11H,1,6-9H2,2-4H3
InChIKeySSGOZCGYCDIMDJ-UHFFFAOYSA-N
MW210.32 g/mol
LogP2.93
Rot. Bonds4

About 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane

1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 100953065) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID100953065
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC=CCOC(C)(C)C1CCCC2(C)OC12
InChIInChI=1S/C13H22O2/c1-5-9-14-12(2,3)10-7-6-8-13(4)11(10)15-13/h5,10-11H,1,6-9H2,2-4H3
InChIKeySSGOZCGYCDIMDJ-UHFFFAOYSA-N
XLogP2.93
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720722
(1R,5R,6S)-1,5-dimethyl-7-oxabicyclo[4.1.0]heptane
CID 10877125
[(1S,6R)-6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 10678728
(1S,5R,7S)-7-ethenyl-1-methyl-8-oxabicyclo[3.2.1]octane
CID 102275589
1-methyl-3-[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-2-yl)-1-(7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-7-oxabicyclo[4.1.0]heptane
CID 59720829
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-1-(1-methyl-2-prop-2-enylcyclopentyl)oxy-2-prop-2-enylcyclopentane
CID 70503780
2-cyclopropyl-6-(iodomethyl)-2-methyloxane
CID 130582963
tert-butyl-[2-[(2R,5R)-5-(4-chlorophenyl)-5-prop-2-enylpyrrolidin-2-yl]propan-2-yloxy]-dimethylsilane
CID 142588548
[(2R)-3-[(2S,3R,4aS,6R,7S,8aR)-3-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-prop-2-enoxy-6-prop-1-en-2-yl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-2-yl]-2-methylpropoxy]-tert-butyl-dimethylsilane
CID 11635504
1,2-dimethyl-1-prop-2-enylcyclopentane
CID 148975719
(2S,3S,4aS,8aS)-2,3-dimethyl-2,3-bis(prop-2-enyl)-4a,5,6,7,8,8a-hexahydrobenzo[b][1,4]dioxine
CID 11322682

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 100953065) is 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane is C=CCOC(C)(C)C1CCCC2(C)OC12.
What is the InChIKey of 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is SSGOZCGYCDIMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-5-9-14-12(2,3)10-7-6-8-13(4)11(10)15-13/h5,10-11H,1,6-9H2,2-4H3.
What are the key properties of 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane?
1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 210.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-(2-prop-2-enoxypropan-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 100953065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).