methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate

C13H17NO3 — CID 77076347

IUPACmethyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
SMILESCOC(=O)C(C)=CCOCCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-11(13(15)16-2)6-9-17-10-7-12-5-3-4-8-14-12/h3-6,8H,7,9-10H2,1-2H3
InChIKeyOTTGKEVUDBPORE-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate

methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate (PubChem CID 77076347) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
PubChem CID77076347
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate
SMILESCOC(=O)C(C)=CCOCCc1ccccn1
InChIInChI=1S/C13H17NO3/c1-11(13(15)16-2)6-9-17-10-7-12-5-3-4-8-14-12/h3-6,8H,7,9-10H2,1-2H3
InChIKeyOTTGKEVUDBPORE-UHFFFAOYSA-N
XLogP1.76
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-pyridin-2-ylethoxy)acetaldehyde
CID 54223442
methyl 2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanoate
CID 79622873
ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 80545663
2,2-dimethyl-3-(2-pyridin-2-ylethoxy)propanehydrazide
CID 79628320
7-(2-pyridin-2-ylethoxy)heptan-2-one
CID 23045048
methyl 2-oxo-3-pyridin-2-ylpropanoate
CID 13353658
3-(2-pyridin-2-ylethoxy)propanal
CID 63039480
2-[(Z)-5-methoxyhex-4-enyl]pyridine
CID 14312400
2-[2-(ethoxymethoxy)ethyl]pyridine
CID 20729603
6-(2-pyridin-2-ylethoxymethyl)pyridine-2-carbohydrazide
CID 106908801
2-pyridin-2-ylethyl hydrogen sulfite
CID 57284965
methyl 2-methyl-4-[2-(trifluoromethyl)phenoxy]but-2-enoate
CID 77076452

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate (CID 77076347) is methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate is COC(=O)C(C)=CCOCCc1ccccn1.
What is the InChIKey of methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate?
The InChIKey is OTTGKEVUDBPORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-11(13(15)16-2)6-9-17-10-7-12-5-3-4-8-14-12/h3-6,8H,7,9-10H2,1-2H3.
What are the key properties of methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate?
methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate has a molecular weight of 235.28 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(2-pyridin-2-ylethoxy)but-2-enoate is sourced from PubChem (CID 77076347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).