Diethyl allylisobutylmalonate

C14H24O4 — CID 108820

IUPACdiethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
SMILESCCOC(=O)C(CC=C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyQCQKKJOWCKVCLE-UHFFFAOYSA-N
MW256.34 g/mol
LogP3.50
Rot. Bonds10

About Diethyl allylisobutylmalonate

Diethyl allylisobutylmalonate (PubChem CID 108820) has the molecular formula C14H24O4 and a molecular weight of 256.34 g/mol. Its IUPAC name is diethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound NameDiethyl allylisobutylmalonate
PubChem CID108820
Molecular FormulaC14H24O4
Molecular Weight256.34 g/mol
Exact Mass256.17
IUPAC Namediethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate
SMILESCCOC(=O)C(CC=C)(CC(C)C)C(=O)OCC
InChIInChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3
InChIKeyQCQKKJOWCKVCLE-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity276

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.34
LogP ≤ 53.50
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

Diethyl diallylmalonate
CID 76664
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-butenyl)malonate
CID 594682
1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Dimethyl diallylmalonate
CID 3084608
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Diethyl 2-allyl-2-(2-oxoethyl)malonate
CID 389876
Diethyl 2-allyl-2-(3-oxobutyl)malonate
CID 389880
Diethyl 2-(2-methylallyl)malonate
CID 240540

Frequently Asked Questions

What is the IUPAC name of Diethyl allylisobutylmalonate?
The IUPAC name of Diethyl allylisobutylmalonate (CID 108820) is diethyl 2-(2-methylpropyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for Diethyl allylisobutylmalonate?
The canonical SMILES for Diethyl allylisobutylmalonate is CCOC(=O)C(CC=C)(CC(C)C)C(=O)OCC.
What is the InChIKey of Diethyl allylisobutylmalonate?
The InChIKey is QCQKKJOWCKVCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O4/c1-6-9-14(10-11(4)5,12(15)17-7-2)13(16)18-8-3/h6,11H,1,7-10H2,2-5H3.
What are the key properties of Diethyl allylisobutylmalonate?
Diethyl allylisobutylmalonate has a molecular weight of 256.34 g/mol, XLogP of 3.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl allylisobutylmalonate is sourced from PubChem (CID 108820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).