4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

C10H12O3 — CID 175566375

IUPAC4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCOC(C)Cc1cc2c(cc1O)O2
InChIInChI=1S/C10H12O3/c1-6(12-2)3-7-4-9-10(13-9)5-8(7)11/h4-6,11H,3H2,1-2H3
InChIKeyFZYJEFXOTSLTSM-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.08
Rot. Bonds3

About 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol

4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (PubChem CID 175566375) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.

Molecular Properties

Compound Name4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
PubChem CID175566375
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
SMILESCOC(C)Cc1cc2c(cc1O)O2
InChIInChI=1S/C10H12O3/c1-6(12-2)3-7-4-9-10(13-9)5-8(7)11/h4-6,11H,3H2,1-2H3
InChIKeyFZYJEFXOTSLTSM-UHFFFAOYSA-N
XLogP2.08
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The IUPAC name of 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol (CID 175566375) is 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol.
What is the SMILES notation for 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The canonical SMILES for 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is COC(C)Cc1cc2c(cc1O)O2.
What is the InChIKey of 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
The InChIKey is FZYJEFXOTSLTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6(12-2)3-7-4-9-10(13-9)5-8(7)11/h4-6,11H,3H2,1-2H3.
What are the key properties of 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol?
4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol has a molecular weight of 180.20 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxypropyl)-7-oxabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol is sourced from PubChem (CID 175566375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).