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

C21H32O5 — CID 11132254

IUPAC5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESC=CC(C)(C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC
InChIInChI=1S/C21H32O5/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
InChIKeyRZEIWRMMULENKX-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.53
Rot. Bonds5

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

5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (PubChem CID 11132254) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
PubChem CID11132254
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol
SMILESC=CC(C)(C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC
InChIInChI=1S/C21H32O5/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
InChIKeyRZEIWRMMULENKX-UHFFFAOYSA-N
XLogP3.53
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.53
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The IUPAC name of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol (CID 11132254) is 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-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-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The canonical SMILES for 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is C=CC(C)(C#CC1(O)C(C)=C2OC(C)OC2CC1(C)C)OC(C)OCC.
What is the InChIKey of 5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
The InChIKey is RZEIWRMMULENKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/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-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol?
5-[3-(1-ethoxyethoxy)-3-methylpent-4-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol has a molecular weight of 364.48 g/mol, XLogP of 3.53, 5 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-en-1-ynyl]-2,4,6,6-tetramethyl-7,7a-dihydro-1,3-benzodioxol-5-ol is sourced from PubChem (CID 11132254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).