3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole

C12H16ClNO — CID 142201075

IUPAC3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole
SMILESC=CC(Cl)C(C=C)c1noc(C)c1CC
InChIInChI=1S/C12H16ClNO/c1-5-9-8(4)15-14-12(9)10(6-2)11(13)7-3/h6-7,10-11H,2-3,5H2,1,4H3
InChIKeyDAIAYRHKNDJXLT-UHFFFAOYSA-N
MW225.72 g/mol
LogP3.61
Rot. Bonds5

About 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole

3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole (PubChem CID 142201075) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole
PubChem CID142201075
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole
SMILESC=CC(Cl)C(C=C)c1noc(C)c1CC
InChIInChI=1S/C12H16ClNO/c1-5-9-8(4)15-14-12(9)10(6-2)11(13)7-3/h6-7,10-11H,2-3,5H2,1,4H3
InChIKeyDAIAYRHKNDJXLT-UHFFFAOYSA-N
XLogP3.61
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4-diethyl-5-methyl-1,2-oxazole
CID 59688885
4-ethyl-3-methoxy-5-methyl-1,2-oxazole
CID 122546056
[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethyl-6-methylpyrimidin-4-yl]hydrazine
CID 55210530
2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethyl-6-methylpyrimidin-4-amine
CID 62203510
4-(chloromethyl)-3,5-dimethyl-1,2-oxazole chloride
CID 22500933
5-(1-chloroethyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,3,4-oxadiazol-2-amine
CID 106958045
2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135996660
2-(1-chloroethyl)-5-ethyl-4,6-dimethylpyrimidine
CID 80655215
3-iodo-5-methyl-4-propyl-1,2-oxazole
CID 67762380
(3-butyl-5-methyl-1,2-oxazol-4-yl)methanamine
CID 66643513
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylprop-2-enamide
CID 60949726
(3,5-dimethyl-1,2-oxazol-4-yl)methanethiol
CID 2507881

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole?
The IUPAC name of 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole (CID 142201075) is 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole?
The canonical SMILES for 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole is C=CC(Cl)C(C=C)c1noc(C)c1CC.
What is the InChIKey of 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole?
The InChIKey is DAIAYRHKNDJXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-5-9-8(4)15-14-12(9)10(6-2)11(13)7-3/h6-7,10-11H,2-3,5H2,1,4H3.
What are the key properties of 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole?
3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole has a molecular weight of 225.72 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorohexa-1,5-dien-3-yl)-4-ethyl-5-methyl-1,2-oxazole is sourced from PubChem (CID 142201075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).