2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane

C12H18O2 — CID 126566779

IUPAC2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane
SMILESCCCOC.COc1cccc2c1C2
InChIInChI=1S/C8H8O.C4H10O/c1-9-8-4-2-3-6-5-7(6)8;1-3-4-5-2/h2-4H,5H2,1H3;3-4H2,1-2H3
InChIKeyROEXYEPXHBFLTP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.64
Rot. Bonds3

About 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane

2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane (PubChem CID 126566779) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane.

Molecular Properties

Compound Name2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane
PubChem CID126566779
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane
SMILESCCCOC.COc1cccc2c1C2
InChIInChI=1S/C8H8O.C4H10O/c1-9-8-4-2-3-6-5-7(6)8;1-3-4-5-2/h2-4H,5H2,1H3;3-4H2,1-2H3
InChIKeyROEXYEPXHBFLTP-UHFFFAOYSA-N
XLogP2.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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5-methoxy-3,3-dimethyl-2,4-dihydro-1H-naphthalene
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Frequently Asked Questions

What is the IUPAC name of 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane?
The IUPAC name of 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane (CID 126566779) is 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane.
What is the SMILES notation for 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane?
The canonical SMILES for 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane is CCCOC.COc1cccc2c1C2.
What is the InChIKey of 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane?
The InChIKey is ROEXYEPXHBFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H10O/c1-9-8-4-2-3-6-5-7(6)8;1-3-4-5-2/h2-4H,5H2,1H3;3-4H2,1-2H3.
What are the key properties of 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane?
2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane has a molecular weight of 194.27 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxybicyclo[4.1.0]hepta-1(6),2,4-triene;1-methoxypropane is sourced from PubChem (CID 126566779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).