but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane

C18H31NO3 — CID 142209935

IUPACbut-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane
SMILESC/C=C/c1nc(C)c(CC(=O)OCC)o1.C=CCC.CCC
InChIInChI=1S/C11H15NO3.C4H8.C3H8/c1-4-6-10-12-8(3)9(15-10)7-11(13)14-5-2;1-3-4-2;1-3-2/h4,6H,5,7H2,1-3H3;3H,1,4H2,2H3;3H2,1-2H3/b6-4+;;
InChIKeyQYJFNZWBJVNSGR-SLNOCBGISA-N
MW309.45 g/mol
LogP5.12
Rot. Bonds5

About but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane

but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane (PubChem CID 142209935) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane.

Molecular Properties

Compound Namebut-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane
PubChem CID142209935
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Namebut-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane
SMILESC/C=C/c1nc(C)c(CC(=O)OCC)o1.C=CCC.CCC
InChIInChI=1S/C11H15NO3.C4H8.C3H8/c1-4-6-10-12-8(3)9(15-10)7-11(13)14-5-2;1-3-4-2;1-3-2/h4,6H,5,7H2,1-3H3;3H,1,4H2,2H3;3H2,1-2H3/b6-4+;;
InChIKeyQYJFNZWBJVNSGR-SLNOCBGISA-N
XLogP5.12
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[2-[(2E,6Z)-4-fluoro-5-methylocta-2,6-dien-2-yl]-4-methyl-1,3-oxazol-5-yl]acetate
CID 142209999
2-[2-[(1E,3E)-3-fluoro-4-methylhexa-1,3,5-trienyl]-4-methyl-1,3-oxazol-5-yl]ethanol
CID 142210041
Methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 10562816
Methyl 2-methyl-5-(2-oxo-2-prop-2-enoxyethyl)-1,3-oxazole-4-carboxylate
CID 10728678
methyl 2-[5-methyl-2-[(E)-4-methylpent-1-enyl]-1,3-oxazol-4-yl]acetate
CID 22933308
Methyl 2-[5-methyl-2-(4-methylpent-1-enyl)-1,3-oxazol-4-yl]acetate
CID 69065736
Ethyl 2-[4-methyl-2-(6-methylcyclohex-3-en-1-yl)-1,3-oxazol-5-yl]acetate
CID 71120292
2-[2-[(E)-but-2-en-2-yl]-4-methyl-1,3-oxazol-5-yl]ethanol;ethane;prop-1-ene
CID 142209959
2-[2-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-methyl-1,3-oxazol-5-yl]ethanol
CID 142209964
Ethyl (2,4-dimethyl-1,3-oxazol-5-YL)acetate
CID 72218209
Methyl 5-(1-diazo-2-oxo-2-prop-2-enoxyethyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 85248329
Methyl 5-(2-but-3-enoxy-1-diazo-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 85265154

Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane?
The IUPAC name of but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane (CID 142209935) is but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane.
What is the SMILES notation for but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane?
The canonical SMILES for but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane is C/C=C/c1nc(C)c(CC(=O)OCC)o1.C=CCC.CCC.
What is the InChIKey of but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane?
The InChIKey is QYJFNZWBJVNSGR-SLNOCBGISA-N. The full InChI is InChI=1S/C11H15NO3.C4H8.C3H8/c1-4-6-10-12-8(3)9(15-10)7-11(13)14-5-2;1-3-4-2;1-3-2/h4,6H,5,7H2,1-3H3;3H,1,4H2,2H3;3H2,1-2H3/b6-4+;;.
What are the key properties of but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane?
but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane has a molecular weight of 309.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethyl 2-[4-methyl-2-[(E)-prop-1-enyl]-1,3-oxazol-5-yl]acetate;propane is sourced from PubChem (CID 142209935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).