methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

C12H15NO5 — CID 10562816

IUPACmethyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESC=CCCOC(=O)Cc1oc(C)nc1C(=O)OC
InChIInChI=1S/C12H15NO5/c1-4-5-6-17-10(14)7-9-11(12(15)16-3)13-8(2)18-9/h4H,1,5-7H2,2-3H3
InChIKeyXKMNWMMMIFCFON-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.43
Rot. Bonds6

About methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate

methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (PubChem CID 10562816) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
PubChem CID10562816
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Namemethyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
SMILESC=CCCOC(=O)Cc1oc(C)nc1C(=O)OC
InChIInChI=1S/C12H15NO5/c1-4-5-6-17-10(14)7-9-11(12(15)16-3)13-8(2)18-9/h4H,1,5-7H2,2-3H3
InChIKeyXKMNWMMMIFCFON-UHFFFAOYSA-N
XLogP1.43
TPSA78.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Opened form
CID 145946061
Ethyl 2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-1,3-oxazole-4-carboxylate
CID 134908982
Methyl 5-(2-methoxy-2-oxoethyl)-2-methyloxazole-4-carboxylate
CID 10822465
2-(Carboxymethyl)-5-(2-hydroxyethyl)-1,3-oxazole-4-carboxylic acid
CID 145704646
2-(4-Methoxycarbonyl-2-methyl-1,3-oxazol-5-yl)acetic acid
CID 10608054
Methyl 2-methyl-5-(2-oxo-2-prop-2-enoxyethyl)-1,3-oxazole-4-carboxylate
CID 10728678
Methyl 5-(1-diazo-2-methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate
CID 85204704
methyl 2-[(2S)-butan-2-yl]-5-propan-2-yl-1,3-oxazole-4-carboxylate
CID 57977484
5-(2-Methoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylic acid
CID 67510884
Methyl 2-methyl-5-(2-oxopropyl)-1,3-oxazole-4-carboxylate
CID 68268474
Ethyl 5-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-methyl-1,3-oxazole-4-carboxylate
CID 68802671
Methyl 2,5-diethyl-1,3-oxazole-4-carboxylate
CID 89254121

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate (CID 10562816) is methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is C=CCCOC(=O)Cc1oc(C)nc1C(=O)OC.
What is the InChIKey of methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
The InChIKey is XKMNWMMMIFCFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-4-5-6-17-10(14)7-9-11(12(15)16-3)13-8(2)18-9/h4H,1,5-7H2,2-3H3.
What are the key properties of methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate?
methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-but-3-enoxy-2-oxoethyl)-2-methyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 10562816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).