(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one

C14H23NO2 — CID 12995001

IUPAC(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one
SMILESC=C[C@@H](CCC)[C@@H](C)C(=O)C1=NC(C)(C)CO1
InChIInChI=1S/C14H23NO2/c1-6-8-11(7-2)10(3)12(16)13-15-14(4,5)9-17-13/h7,10-11H,2,6,8-9H2,1,3-5H3/t10-,11+/m1/s1
InChIKeyFIAVLXOWJTWGKP-MNOVXSKESA-N
MW237.34 g/mol
LogP3.00
Rot. Bonds6

About (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one

(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one (PubChem CID 12995001) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one.

Molecular Properties

Compound Name(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one
PubChem CID12995001
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one
SMILESC=C[C@@H](CCC)[C@@H](C)C(=O)C1=NC(C)(C)CO1
InChIInChI=1S/C14H23NO2/c1-6-8-11(7-2)10(3)12(16)13-15-14(4,5)9-17-13/h7,10-11H,2,6,8-9H2,1,3-5H3/t10-,11+/m1/s1
InChIKeyFIAVLXOWJTWGKP-MNOVXSKESA-N
XLogP3.00
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one?
The IUPAC name of (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one (CID 12995001) is (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one.
What is the SMILES notation for (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one?
The canonical SMILES for (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one is C=C[C@@H](CCC)[C@@H](C)C(=O)C1=NC(C)(C)CO1.
What is the InChIKey of (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one?
The InChIKey is FIAVLXOWJTWGKP-MNOVXSKESA-N. The full InChI is InChI=1S/C14H23NO2/c1-6-8-11(7-2)10(3)12(16)13-15-14(4,5)9-17-13/h7,10-11H,2,6,8-9H2,1,3-5H3/t10-,11+/m1/s1.
What are the key properties of (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one?
(2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one has a molecular weight of 237.34 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-ethenyl-2-methylhexan-1-one is sourced from PubChem (CID 12995001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).