diethyl 2-ethenyl-3-methylbutanedioate

C11H18O4 — CID 14241581

IUPACdiethyl 2-ethenyl-3-methylbutanedioate
SMILESC=CC(C(=O)OCC)C(C)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyKSEJFPNIPBFMMU-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.55
Rot. Bonds6

About diethyl 2-ethenyl-3-methylbutanedioate

diethyl 2-ethenyl-3-methylbutanedioate (PubChem CID 14241581) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is diethyl 2-ethenyl-3-methylbutanedioate.

Molecular Properties

Compound Namediethyl 2-ethenyl-3-methylbutanedioate
PubChem CID14241581
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namediethyl 2-ethenyl-3-methylbutanedioate
SMILESC=CC(C(=O)OCC)C(C)C(=O)OCC
InChIInChI=1S/C11H18O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h5,8-9H,1,6-7H2,2-4H3
InChIKeyKSEJFPNIPBFMMU-UHFFFAOYSA-N
XLogP1.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Pentenoic acid, 3-methylbutyl ester
CID 3086064
But-3-en-1-yl 2-methylbutanoate
CID 58752957
Bis(pent-4-enyl) butanedioate
CID 243680
4-Pentenoic acid, 2-methyl-, propyl ester
CID 21313275
2-Methylpropyl 2-methylpent-4-enoate
CID 21489697
Succinic acid, di(but-3-en-1-yl) ester
CID 91692453
3-Cyclobutene-1,2-dicarboxylic acid, dimethyl ester
CID 573877
Dimethyl cis-cyclobut-3-ene-1,2-dicarboxylate
CID 10855912
Diethyl cyclohexa-3,5-diene-1,2-dicarboxylate
CID 235169
Diethyl 2-prop-2-enylbutanedioate
CID 12003104
Ethyl 2-ethenylpent-4-enoate
CID 13444541
Succinic acid, 3-methylbut-2-yl but-3-en-1-yl ester
CID 91692698

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethenyl-3-methylbutanedioate?
The IUPAC name of diethyl 2-ethenyl-3-methylbutanedioate (CID 14241581) is diethyl 2-ethenyl-3-methylbutanedioate.
What is the SMILES notation for diethyl 2-ethenyl-3-methylbutanedioate?
The canonical SMILES for diethyl 2-ethenyl-3-methylbutanedioate is C=CC(C(=O)OCC)C(C)C(=O)OCC.
What is the InChIKey of diethyl 2-ethenyl-3-methylbutanedioate?
The InChIKey is KSEJFPNIPBFMMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-5-9(11(13)15-7-3)8(4)10(12)14-6-2/h5,8-9H,1,6-7H2,2-4H3.
What are the key properties of diethyl 2-ethenyl-3-methylbutanedioate?
diethyl 2-ethenyl-3-methylbutanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethenyl-3-methylbutanedioate is sourced from PubChem (CID 14241581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).