[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate

C12H18O4 — CID 59775571

IUPAC[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
SMILESC/C=C(\COC(=O)/C(=C/C)CC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-9(6-2)12(14)16-8-10(7-3)11(13)15-4/h5,7H,6,8H2,1-4H3/b9-5+,10-7+
InChIKeyDPRRTWOOBHOKBC-FWMCCXIMSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds5

About [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate

[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate (PubChem CID 59775571) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate.

Molecular Properties

Compound Name[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
PubChem CID59775571
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
SMILESC/C=C(\COC(=O)/C(=C/C)CC)C(=O)OC
InChIInChI=1S/C12H18O4/c1-5-9(6-2)12(14)16-8-10(7-3)11(13)15-4/h5,7H,6,8H2,1-4H3/b9-5+,10-7+
InChIKeyDPRRTWOOBHOKBC-FWMCCXIMSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
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

methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
CID 15881677
decyl (E)-2-ethylbut-2-enoate
CID 164546681
methyl 2-(prop-2-enoxymethyl)but-2-enoate
CID 156786172
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
2-(2-ethylbut-2-enoyloxy)ethyl-trimethylazanium
CID 523165
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412

Frequently Asked Questions

What is the IUPAC name of [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate?
The IUPAC name of [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate (CID 59775571) is [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate.
What is the SMILES notation for [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate?
The canonical SMILES for [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate is C/C=C(\COC(=O)/C(=C/C)CC)C(=O)OC.
What is the InChIKey of [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate?
The InChIKey is DPRRTWOOBHOKBC-FWMCCXIMSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-9(6-2)12(14)16-8-10(7-3)11(13)15-4/h5,7H,6,8H2,1-4H3/b9-5+,10-7+.
What are the key properties of [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate?
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate is sourced from PubChem (CID 59775571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).