1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane

C19H32O4 — CID 58908029

IUPAC1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCCOCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H32O4/c1-18-6-4-14(10-16(18)22-18)12-20-8-3-9-21-13-15-5-7-19(2)17(11-15)23-19/h14-17H,3-13H2,1-2H3
InChIKeyMNRWFYQKAXKJSE-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.32
Rot. Bonds8

About 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane

1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 58908029) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID58908029
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC12CCC(COCCCOCC3CCC4(C)OC4C3)CC1O2
InChIInChI=1S/C19H32O4/c1-18-6-4-14(10-16(18)22-18)12-20-8-3-9-21-13-15-5-7-19(2)17(11-15)23-19/h14-17H,3-13H2,1-2H3
InChIKeyMNRWFYQKAXKJSE-UHFFFAOYSA-N
XLogP3.32
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 58908029) is 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane is CC12CCC(COCCCOCC3CCC4(C)OC4C3)CC1O2.
What is the InChIKey of 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is MNRWFYQKAXKJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-18-6-4-14(10-16(18)22-18)12-20-8-3-9-21-13-15-5-7-19(2)17(11-15)23-19/h14-17H,3-13H2,1-2H3.
What are the key properties of 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane?
1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 324.46 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[3-[(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]propoxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 58908029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).