2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C12H16O2 — CID 154277902

IUPAC2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCOc1ccc(CCC)c2c1O2
InChIInChI=1S/C12H16O2/c1-3-5-9-6-7-10(13-8-4-2)12-11(9)14-12/h6-7H,3-5,8H2,1-2H3
InChIKeyQNSHTFSRHJFPCW-UHFFFAOYSA-N
MW192.26 g/mol
LogP3.53
Rot. Bonds5

About 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene

2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 154277902) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID154277902
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCCCOc1ccc(CCC)c2c1O2
InChIInChI=1S/C12H16O2/c1-3-5-9-6-7-10(13-8-4-2)12-11(9)14-12/h6-7H,3-5,8H2,1-2H3
InChIKeyQNSHTFSRHJFPCW-UHFFFAOYSA-N
XLogP3.53
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 151188668
3-propoxy-4-propylphenol
CID 22123839
4,6-difluoro-3-propoxy-7-propyldibenzofuran
CID 118372761
bis(4-propoxy-3-propylphenyl)silane
CID 159991250
N,N-bis(oxiran-2-ylmethyl)-5-propoxy-7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-amine
CID 88652048
3-(2,3,4-tripropoxyphenyl)propan-1-amine
CID 95421402
3-(2,6-dipropoxy-3-propylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 54070551
1-(4-aminophenyl)-3-(2,6-dipropoxy-3-propylphenyl)prop-2-en-1-one
CID 54245429
3-ethyl-4,6-difluoro-7-propoxydibenzofuran
CID 142394291
1-[2,3-difluoro-4-(2-methoxyethyl)phenyl]-2,3-difluoro-4-propoxybenzene
CID 90128779
6-bromo-2-propoxy-3-propylpyridine
CID 57118224
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036

Frequently Asked Questions

What is the IUPAC name of 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 154277902) is 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CCCOc1ccc(CCC)c2c1O2.
What is the InChIKey of 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is QNSHTFSRHJFPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-5-9-6-7-10(13-8-4-2)12-11(9)14-12/h6-7H,3-5,8H2,1-2H3.
What are the key properties of 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 192.26 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxy-5-propyl-7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 154277902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).