methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

C20H32O5 — CID 20652245

IUPACmethyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCC1=CCC2C(C(=O)OC)=COC(OC(C)OCC)C12
InChIInChI=1S/C20H32O5/c1-5-7-8-9-10-15-11-12-16-17(19(21)22-4)13-24-20(18(15)16)25-14(3)23-6-2/h11,13-14,16,18,20H,5-10,12H2,1-4H3
InChIKeyDFBJEYKRSTWGIZ-UHFFFAOYSA-N
MW352.47 g/mol
LogP4.33
Rot. Bonds10

About methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate

methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (PubChem CID 20652245) has the molecular formula C20H32O5 and a molecular weight of 352.47 g/mol. Its IUPAC name is methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
PubChem CID20652245
Molecular FormulaC20H32O5
Molecular Weight352.47 g/mol
Exact Mass352.22
IUPAC Namemethyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
SMILESCCCCCCC1=CCC2C(C(=O)OC)=COC(OC(C)OCC)C12
InChIInChI=1S/C20H32O5/c1-5-7-8-9-10-15-11-12-16-17(19(21)22-4)13-24-20(18(15)16)25-14(3)23-6-2/h11,13-14,16,18,20H,5-10,12H2,1-4H3
InChIKeyDFBJEYKRSTWGIZ-UHFFFAOYSA-N
XLogP4.33
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.47
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The IUPAC name of methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate (CID 20652245) is methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate.
What is the SMILES notation for methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The canonical SMILES for methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is CCCCCCC1=CCC2C(C(=O)OC)=COC(OC(C)OCC)C12.
What is the InChIKey of methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
The InChIKey is DFBJEYKRSTWGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O5/c1-5-7-8-9-10-15-11-12-16-17(19(21)22-4)13-24-20(18(15)16)25-14(3)23-6-2/h11,13-14,16,18,20H,5-10,12H2,1-4H3.
What are the key properties of methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate?
methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate has a molecular weight of 352.47 g/mol, XLogP of 4.33, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-ethoxyethoxy)-7-hexyl-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate is sourced from PubChem (CID 20652245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).