1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one

C15H21NO2 — CID 14938241

IUPAC1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
SMILESCCC(=O)[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-5-13(17)11-7-6-8-12(10(11)2)14-16-15(3,4)9-18-14/h6-8,10-11H,5,9H2,1-4H3/t10-,11+/m1/s1
InChIKeySAPFXOZZOIKHBD-MNOVXSKESA-N
MW247.34 g/mol
LogP2.92
Rot. Bonds3

About 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one

1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one (PubChem CID 14938241) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
PubChem CID14938241
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one
SMILESCCC(=O)[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1C
InChIInChI=1S/C15H21NO2/c1-5-13(17)11-7-6-8-12(10(11)2)14-16-15(3,4)9-18-14/h6-8,10-11H,5,9H2,1-4H3/t10-,11+/m1/s1
InChIKeySAPFXOZZOIKHBD-MNOVXSKESA-N
XLogP2.92
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5R,6S)-5,6-dimethylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 14938238
2-[(5S,6R)-6-butyl-5-prop-2-enylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 14938253
2-[(5R,6S)-6-butyl-5-prop-2-ynylcyclohexa-1,3-dien-1-yl]-4,4-dimethyl-5H-1,3-oxazole
CID 10355846
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thiophene-2-carboxylic acid
CID 13413513
2-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]-4,4-dimethyl-5H-1,3-oxazole
CID 4296341
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2,6-dimethylpyridine-3-carboxylate
CID 15271344
ethyl 5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-ethyl-2-methyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxylate
CID 13326649
[4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methanol
CID 21464223
2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)aniline
CID 10583839
4-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]cyclohexan-1-one
CID 22633616
5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)thiophene-2-carbaldehyde
CID 13413505
1-[(1S,6R)-5-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]-1,6-dimethylcyclohexa-2,4-dien-1-yl]ethanone
CID 11022139

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one?
The IUPAC name of 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one (CID 14938241) is 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one.
What is the SMILES notation for 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one?
The canonical SMILES for 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one is CCC(=O)[C@H]1C=CC=C(C2=NC(C)(C)CO2)[C@@H]1C.
What is the InChIKey of 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one?
The InChIKey is SAPFXOZZOIKHBD-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21NO2/c1-5-13(17)11-7-6-8-12(10(11)2)14-16-15(3,4)9-18-14/h6-8,10-11H,5,9H2,1-4H3/t10-,11+/m1/s1.
What are the key properties of 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one?
1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one has a molecular weight of 247.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6R)-5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-6-methylcyclohexa-2,4-dien-1-yl]propan-1-one is sourced from PubChem (CID 14938241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).