5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol

C21H36O5 — CID 67803979

IUPAC5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESC=CC(C)(CCC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC
InChIInChI=1S/C21H36O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10-13H2,2-8H3
InChIKeyJEZPCSJSUYIYDA-UHFFFAOYSA-N
MW368.51 g/mol
LogP4.31
Rot. Bonds8

About 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol

5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (PubChem CID 67803979) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
PubChem CID67803979
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESC=CC(C)(CCC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC
InChIInChI=1S/C21H36O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10-13H2,2-8H3
InChIKeyJEZPCSJSUYIYDA-UHFFFAOYSA-N
XLogP4.31
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The IUPAC name of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (CID 67803979) is 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol.
What is the SMILES notation for 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The canonical SMILES for 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is C=CC(C)(CCC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC.
What is the InChIKey of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The InChIKey is JEZPCSJSUYIYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O5/c1-9-20(8,26-15(4)23-10-2)11-12-21(22)14(3)18-17(13-19(21,6)7)24-16(5)25-18/h9,15-17,22H,1,10-13H2,2-8H3.
What are the key properties of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol has a molecular weight of 368.51 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(1-ethoxyethoxy)-3-methylpent-4-enyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 67803979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).