4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol

C17H22O3 — CID 11391688

IUPAC4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol
SMILESC=C=C(OC)C1(O)OCC(CC)(CC)c2ccccc21
InChIInChI=1S/C17H22O3/c1-5-15(19-4)17(18)14-11-9-8-10-13(14)16(6-2,7-3)12-20-17/h8-11,18H,1,6-7,12H2,2-4H3
InChIKeyGEJCAIYXAUUCCH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.23
Rot. Bonds4

About 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol

4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol (PubChem CID 11391688) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol.

Molecular Properties

Compound Name4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol
PubChem CID11391688
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol
SMILESC=C=C(OC)C1(O)OCC(CC)(CC)c2ccccc21
InChIInChI=1S/C17H22O3/c1-5-15(19-4)17(18)14-11-9-8-10-13(14)16(6-2,7-3)12-20-17/h8-11,18H,1,6-7,12H2,2-4H3
InChIKeyGEJCAIYXAUUCCH-UHFFFAOYSA-N
XLogP3.23
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol with MolForge

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

Launch Full Analysis

Related Compounds

2,2-dibenzyl-3-hydroxy-3-(1-methoxypropa-1,2-dienyl)inden-1-one
CID 11811374
2-(2-chlorophenyl)-2-ethyloxirane
CID 88683538
2,2-dimethyloxirane;naphthalene
CID 175358693
ethane;1-ethyl-2,3-dihydroinden-1-ol
CID 90872603
(7R)-7-prop-2-enylbicyclo[4.2.0]octa-1,3,5-trien-7-ol
CID 100988172
methyl 3-prop-2-enyl-2H-1-benzofuran-3-carboxylate
CID 134963352
propane;spiro[fluorene-9,3'-oxetane]
CID 144874508
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051
benzyl 2-ethenyl-5-ethyl-5-methyl-1,4-dioxane-2-carboxylate
CID 134235170
1-(2-ethyl-4-hydroxy-2-methyloxan-4-yl)-2,3-dihydroindene-1-carbonitrile
CID 79123347
3-ethyl-1,3-dimethyl-2-benzofuran-1-ol
CID 14862605
4-methoxyhexa-1,2-dien-3-ylbenzene
CID 174694094

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol?
The IUPAC name of 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol (CID 11391688) is 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol.
What is the SMILES notation for 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol?
The canonical SMILES for 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol is C=C=C(OC)C1(O)OCC(CC)(CC)c2ccccc21.
What is the InChIKey of 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol?
The InChIKey is GEJCAIYXAUUCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-5-15(19-4)17(18)14-11-9-8-10-13(14)16(6-2,7-3)12-20-17/h8-11,18H,1,6-7,12H2,2-4H3.
What are the key properties of 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol?
4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol has a molecular weight of 274.36 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-1-(1-methoxypropa-1,2-dienyl)-3H-isochromen-1-ol is sourced from PubChem (CID 11391688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).