3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one

C13H19NO2 — CID 143588735

IUPAC3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
SMILESC/C=C(\C=C/c1oc(=O)n(CC)c1C)CC
InChIInChI=1S/C13H19NO2/c1-5-11(6-2)8-9-12-10(4)14(7-3)13(15)16-12/h5,8-9H,6-7H2,1-4H3/b9-8-,11-5-
InChIKeyBRTYTHMWJLNVGN-GWHMPGGPSA-N
MW221.30 g/mol
LogP3.14
Rot. Bonds4

About 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one

3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one (PubChem CID 143588735) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
PubChem CID143588735
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one
SMILESC/C=C(\C=C/c1oc(=O)n(CC)c1C)CC
InChIInChI=1S/C13H19NO2/c1-5-11(6-2)8-9-12-10(4)14(7-3)13(15)16-12/h5,8-9H,6-7H2,1-4H3/b9-8-,11-5-
InChIKeyBRTYTHMWJLNVGN-GWHMPGGPSA-N
XLogP3.14
TPSA35.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one with MolForge

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Related Compounds

tert-butyl 5-methoxy-3,7-dihydro-2H-indol-7-ide-1-carboxylate;copper(1+)
CID 135045969
[(3Z)-6-methylhepta-1,3-dien-3-yl] N,N-di(propan-2-yl)carbamate
CID 15727156
3-Propan-2-yl-4,5-dihydro-1,3-benzoxazol-2-one
CID 60067172
3-ethyl-5-methyl-4-[(1Z)-2-methylbuta-1,3-dienyl]-1,3-oxazol-2-one
CID 88266419
3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 123382803
pentalen-2-yl N,N-diethylcarbamate
CID 141609776
3-Methyl-4,5-dihydro-1,3-benzoxazol-2-one
CID 142262002
5-[(1Z,3Z)-3-ethylhexa-1,3-dienyl]-3-methyl-1,3-oxazol-2-one
CID 143344210
ethane;5-ethenyl-3-methyl-1,3-oxazol-2-one;(E)-3-methylpent-2-ene
CID 143344464
6-ethyl-3-propan-2-yl-4H-cyclohepta[d][1,3]oxazol-2-one
CID 143587682
3,5-Diethylcyclohepta[d][1,3]oxazol-2-one;ethane
CID 143588694
ethane;3-methyl-6H-cyclohepta[d][1,3]oxazol-2-one
CID 143798284

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one?
The IUPAC name of 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one (CID 143588735) is 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one.
What is the SMILES notation for 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one?
The canonical SMILES for 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one is C/C=C(\C=C/c1oc(=O)n(CC)c1C)CC.
What is the InChIKey of 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one?
The InChIKey is BRTYTHMWJLNVGN-GWHMPGGPSA-N. The full InChI is InChI=1S/C13H19NO2/c1-5-11(6-2)8-9-12-10(4)14(7-3)13(15)16-12/h5,8-9H,6-7H2,1-4H3/b9-8-,11-5-.
What are the key properties of 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one?
3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one has a molecular weight of 221.30 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(1Z,3Z)-3-ethylpenta-1,3-dienyl]-4-methyl-1,3-oxazol-2-one is sourced from PubChem (CID 143588735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).