2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole — IUPAC name, SMILES, InChIKey & properties

Name: 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole

2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole (PubChem CID 159989231) has the molecular formula C73H107N9O3S4 and a molecular weight of 1286.99 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole.

Molecular Properties

Compound Name	2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole
PubChem CID	159989231
Molecular Formula	C73H107N9O3S4
Molecular Weight	1286.99 g/mol
Exact Mass	1285.74
IUPAC Name	2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole
SMILES	C#Cc1[nH]ncc1C(C)(C)C.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cn1C.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1
InChI	InChI=1S/C10H16N2.C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c1-6-9-11-8(7-12(9)5)10(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h6-7H,1H2,2-5H3;1,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3
InChIKey	OGSSUNFYMPHNOR-UHFFFAOYSA-N
XLogP	20.90
TPSA	150.39 Å²
H-Bond Donors	1
H-Bond Acceptors	15
Rotatable Bonds	6
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1286.99
LogP ≤ 5	20.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The IUPAC name of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole (CID 159989231) is 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole.

What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole is C#Cc1[nH]ncc1C(C)(C)C.C=Cc1cc(C(C)(C)C)on1.C=Cc1cc(C(C)(C)C)sn1.C=Cc1nc(C(C)(C)C)cn1C.C=Cc1nc(C(C)(C)C)cs1.C=Cc1ncc(C(C)(C)C)s1.C=Cc1nscc1C(C)(C)C.CC(C)(C)C1CC=CC(=O)O1.

What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

The InChIKey is OGSSUNFYMPHNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2.C9H12N2.C9H13NO.4C9H13NS.C9H14O2/c1-6-9-11-8(7-12(9)5)10(2,3)4;1-5-8-7(6-10-11-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-5-8-10-7(6-11-8)9(2,3)4;1-5-8-10-6-7(11-8)9(2,3)4;1-5-8-7(6-11-10-8)9(2,3)4;1-5-7-6-8(11-10-7)9(2,3)4;1-9(2,3)7-5-4-6-8(10)11-7/h6-7H,1H2,2-5H3;1,6H,2-4H3,(H,10,11);5*5-6H,1H2,2-4H3;4,6-7H,5H2,1-3H3.

What are the key properties of 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole?

Where does this data come from?

All data for 2-tert-butyl-2,3-dihydropyran-6-one;4-tert-butyl-2-ethenyl-1-methylimidazole;5-tert-butyl-3-ethenyl-1,2-oxazole;4-tert-butyl-2-ethenyl-1,3-thiazole;4-tert-butyl-3-ethenyl-1,2-thiazole;5-tert-butyl-2-ethenyl-1,3-thiazole;5-tert-butyl-3-ethenyl-1,2-thiazole;4-tert-butyl-5-ethynyl-1H-pyrazole is sourced from PubChem (CID 159989231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).