butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene

C60H81NO3S — CID 160659484

IUPACbutyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)CCc1cccs1.CC(C)[C@@H]1C[C@H]1c1ccccc1.CC(C)c1ccc(-c2cnco2)cc1.CC(C)c1cccc2c1CCCC2.CCCCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H20O2.C13H18.C12H13NO.C12H16.C9H14S/c1-4-5-10-16-14(15)13-8-6-12(7-9-13)11(2)3;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)5-6-9-4-3-7-10-9/h6-9,11H,4-5,10H2,1-3H3;5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3/t;;;11-,12-;/m...0./s1
InChIKeyRLMHIMSYUYSOGR-MVPYDEQZSA-N
MW896.38 g/mol
LogP17.70
Rot. Bonds13

About butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene

butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene (PubChem CID 160659484) has the molecular formula C60H81NO3S and a molecular weight of 896.38 g/mol. Its IUPAC name is butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Namebutyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
PubChem CID160659484
Molecular FormulaC60H81NO3S
Molecular Weight896.38 g/mol
Exact Mass895.59
IUPAC Namebutyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene
SMILESCC(C)CCc1cccs1.CC(C)[C@@H]1C[C@H]1c1ccccc1.CC(C)c1ccc(-c2cnco2)cc1.CC(C)c1cccc2c1CCCC2.CCCCOC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C14H20O2.C13H18.C12H13NO.C12H16.C9H14S/c1-4-5-10-16-14(15)13-8-6-12(7-9-13)11(2)3;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)5-6-9-4-3-7-10-9/h6-9,11H,4-5,10H2,1-3H3;5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3/t;;;11-,12-;/m...0./s1
InChIKeyRLMHIMSYUYSOGR-MVPYDEQZSA-N
XLogP17.70
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.38
LogP ≤ 517.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene with MolForge

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Related Compounds

1-tert-butyl-4-(2-methylpropyl)benzene;1-tert-butyl-4-propan-2-ylbenzene;1-chloro-4-(2-methylpropyl)benzene;1-chloro-4-propan-2-ylbenzene;1-cyclohexyl-4-propan-2-ylbenzene;2-(3-methylbutyl)thiophene;1-methyl-3-(2-methylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;methyl 3-propan-2-ylbenzoate;1-methyl-3-(4-propan-2-ylphenyl)benzene;1-phenoxy-2-propan-2-ylbenzene;1-phenoxy-4-propan-2-ylbenzene;5-propan-2-yl-1,3-benzodioxole;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;6-propan-2-yl-1,4-dihydro-2,3-benzodioxine;2-(4-propan-2-ylphenoxy)aniline;5-(4-propan-2-ylphenyl)-1,3-oxazole;4-(4-propan-2-ylphenyl)-1,3-thiazole
CID 157079583
[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
CID 70082751
benzaldehyde;butyl benzoate;1,2,3,4-tetrahydronaphthalene
CID 160585629
1-O-butyl 4-O-(6-methylheptyl) benzene-1,4-dicarboxylate
CID 150615492
(111C)butyl benzoate
CID 11994383
[(2S)-3-oxopentan-2-yl] 4-(1,3-oxazol-5-yl)benzoate
CID 97313933
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-O-(4-methylpentyl) 1-O-pentyl benzene-1,4-dicarboxylate
CID 91698511
1,1'-biphenyl;butyl benzoate
CID 67401065
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene (CID 160659484) is butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene is CC(C)CCc1cccs1.CC(C)[C@@H]1C[C@H]1c1ccccc1.CC(C)c1ccc(-c2cnco2)cc1.CC(C)c1cccc2c1CCCC2.CCCCOC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
The InChIKey is RLMHIMSYUYSOGR-MVPYDEQZSA-N. The full InChI is InChI=1S/C14H20O2.C13H18.C12H13NO.C12H16.C9H14S/c1-4-5-10-16-14(15)13-8-6-12(7-9-13)11(2)3;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-9(2)10-3-5-11(6-4-10)12-7-13-8-14-12;1-9(2)11-8-12(11)10-6-4-3-5-7-10;1-8(2)5-6-9-4-3-7-10-9/h6-9,11H,4-5,10H2,1-3H3;5,7,9-10H,3-4,6,8H2,1-2H3;3-9H,1-2H3;3-7,9,11-12H,8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3/t;;;11-,12-;/m...0./s1.
What are the key properties of butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene?
butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 896.38 g/mol, XLogP of 17.70, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-propan-2-ylbenzoate;2-(3-methylbutyl)thiophene;[(1R,2S)-2-propan-2-ylcyclopropyl]benzene;5-(4-propan-2-ylphenyl)-1,3-oxazole;5-propan-2-yl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 160659484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).