methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate

C11H20O3 — CID 77100393

IUPACmethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
SMILESCCC(=CCOC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O3/c1-6-9(10(12)13-5)7-8-14-11(2,3)4/h7H,6,8H2,1-5H3
InChIKeyNCHFTZAIDBBEEF-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.31
Rot. Bonds4

About methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate

methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate (PubChem CID 77100393) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
PubChem CID77100393
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Namemethyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate
SMILESCCC(=CCOC(C)(C)C)C(=O)OC
InChIInChI=1S/C11H20O3/c1-6-9(10(12)13-5)7-8-14-11(2,3)4/h7H,6,8H2,1-5H3
InChIKeyNCHFTZAIDBBEEF-UHFFFAOYSA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoic acid
CID 77100608
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 2-ethyl-4-(3-methoxy-3-methylbutoxy)but-2-enoate
CID 106664747
methyl 2-ethyl-4-[2-(2-methoxyethoxy)ethoxy]but-2-enoate
CID 104559734
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
methyl 4-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]-2-ethylbut-2-enoate
CID 103242985
methyl 2-ethyl-4-propylsulfanylbut-2-enoate
CID 77101699
methyl 4-cyclohexyloxy-2-ethylbut-2-enoate
CID 77100568
methyl 4-(4-ethoxyphenoxy)-2-ethylbut-2-enoate
CID 77100339
methyl (E)-2-ethyldec-2-enoate
CID 25232141
methyl 4-(2-aminoethylsulfanyl)-2-ethylbut-2-enoate
CID 77100823

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate (CID 77100393) is methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate is CCC(=CCOC(C)(C)C)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate?
The InChIKey is NCHFTZAIDBBEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-9(10(12)13-5)7-8-14-11(2,3)4/h7H,6,8H2,1-5H3.
What are the key properties of methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate?
methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate has a molecular weight of 200.28 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[(2-methylpropan-2-yl)oxy]but-2-enoate is sourced from PubChem (CID 77100393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).