5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene

C17H26O3 — CID 57003054

IUPAC5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene
SMILESCOC(CC=CC1CCC(C)(C)C2=C1C=COC2)OC
InChIInChI=1S/C17H26O3/c1-17(2)10-8-13(6-5-7-16(18-3)19-4)14-9-11-20-12-15(14)17/h5-6,9,11,13,16H,7-8,10,12H2,1-4H3
InChIKeyXZBRWXCZXPVYOZ-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.83
Rot. Bonds5

About 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene

5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene (PubChem CID 57003054) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene.

Molecular Properties

Compound Name5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene
PubChem CID57003054
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene
SMILESCOC(CC=CC1CCC(C)(C)C2=C1C=COC2)OC
InChIInChI=1S/C17H26O3/c1-17(2)10-8-13(6-5-7-16(18-3)19-4)14-9-11-20-12-15(14)17/h5-6,9,11,13,16H,7-8,10,12H2,1-4H3
InChIKeyXZBRWXCZXPVYOZ-UHFFFAOYSA-N
XLogP3.83
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene?
The IUPAC name of 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene (CID 57003054) is 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene.
What is the SMILES notation for 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene?
The canonical SMILES for 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene is COC(CC=CC1CCC(C)(C)C2=C1C=COC2)OC.
What is the InChIKey of 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene?
The InChIKey is XZBRWXCZXPVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-17(2)10-8-13(6-5-7-16(18-3)19-4)14-9-11-20-12-15(14)17/h5-6,9,11,13,16H,7-8,10,12H2,1-4H3.
What are the key properties of 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene?
5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene has a molecular weight of 278.39 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,4-dimethoxybut-1-enyl)-8,8-dimethyl-1,5,6,7-tetrahydroisochromene is sourced from PubChem (CID 57003054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).