ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate

C13H21NO3 — CID 144724406

IUPACethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate
SMILESCCOC(=O)C(C)=CC=C1OCC(C)(C)N1C
InChIInChI=1S/C13H21NO3/c1-6-16-12(15)10(2)7-8-11-14(5)13(3,4)9-17-11/h7-8H,6,9H2,1-5H3
InChIKeyOHQMHZJYBGJQIC-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.08
Rot. Bonds3

About ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate

ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate (PubChem CID 144724406) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate
PubChem CID144724406
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate
SMILESCCOC(=O)C(C)=CC=C1OCC(C)(C)N1C
InChIInChI=1S/C13H21NO3/c1-6-16-12(15)10(2)7-8-11-14(5)13(3,4)9-17-11/h7-8H,6,9H2,1-5H3
InChIKeyOHQMHZJYBGJQIC-UHFFFAOYSA-N
XLogP2.08
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
ethyl 2,2,4,4-tetramethyl-1,3-oxazolidine-3-carboxylate
CID 19755076
ethyl 2-methyl-3-(4-methyloxan-4-yl)prop-2-enoate
CID 76623261
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291
ethyl (2E,4E)-2,7-dimethylocta-2,4-dienoate
CID 88840952
ethyl (E)-2-methylpent-2-enoate
CID 6436311
ethyl 2-methyl-3-silylprop-2-enoate
CID 173118701
methyl (3R)-4-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-3-methylmorpholine-3-carboxylate
CID 142128555
diethyl 2-methylpent-2-enedioate
CID 592902
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
ethyl (2E,4Z)-2-methyl-5-triphenylstannylpenta-2,4-dienoate
CID 177386904

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate?
The IUPAC name of ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate (CID 144724406) is ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate.
What is the SMILES notation for ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate?
The canonical SMILES for ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate is CCOC(=O)C(C)=CC=C1OCC(C)(C)N1C.
What is the InChIKey of ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate?
The InChIKey is OHQMHZJYBGJQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-6-16-12(15)10(2)7-8-11-14(5)13(3,4)9-17-11/h7-8H,6,9H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate?
ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3,4,4-trimethyl-1,3-oxazolidin-2-ylidene)but-2-enoate is sourced from PubChem (CID 144724406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).