dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate

C11H18O4 — CID 59309466

IUPACdimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-6-11(7-8(2)3,9(12)14-4)10(13)15-5/h2,6-7H2,1,3-5H3
InChIKeyFKPBABQOKLHNQX-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.70
Rot. Bonds5

About dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate

dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate (PubChem CID 59309466) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
PubChem CID59309466
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate
SMILESC=C(C)CC(CC)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H18O4/c1-6-11(7-8(2)3,9(12)14-4)10(13)15-5/h2,6-7H2,1,3-5H3
InChIKeyFKPBABQOKLHNQX-UHFFFAOYSA-N
XLogP1.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
CID 11161087
methyl (2R)-2-hydroxy-2,4-dimethylpent-4-enoate
CID 177459187
methyl (2R)-2-hydroxy-4-methyl-2-(trifluoromethyl)pent-4-enoate
CID 26985843
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
methyl 2,2-diethyl-3-oxohexanoate
CID 79554520
dimethyl 2-(2-bromoprop-2-enyl)-2-(3,3-dimethylbutyl)propanedioate
CID 102398253
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
dimethyl 2-(2-bromoethyl)-2-(2-oxopropyl)propanedioate
CID 15396759
methane;methyl 2,2-dimethylbutanoate
CID 161256043

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate (CID 59309466) is dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate is C=C(C)CC(CC)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate?
The InChIKey is FKPBABQOKLHNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-6-11(7-8(2)3,9(12)14-4)10(13)15-5/h2,6-7H2,1,3-5H3.
What are the key properties of dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate?
dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate has a molecular weight of 214.26 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-ethyl-2-(2-methylprop-2-enyl)propanedioate is sourced from PubChem (CID 59309466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).