Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester

C12H20O4 — CID 11009713

IUPACdiethyl 2-(2-methylbut-3-en-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C=C
InChIInChI=1S/C12H20O4/c1-6-12(4,5)9(10(13)15-7-2)11(14)16-8-3/h6,9H,1,7-8H2,2-5H3
InChIKeyQMJRNFWBXIXUGR-UHFFFAOYSA-N
MW228.28 g/mol
LogP2.90
Rot. Bonds8

About Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester

Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester (PubChem CID 11009713) has the molecular formula C12H20O4 and a molecular weight of 228.28 g/mol. Its IUPAC name is diethyl 2-(2-methylbut-3-en-2-yl)propanedioate.

Molecular Properties

Compound NamePropanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester
PubChem CID11009713
Molecular FormulaC12H20O4
Molecular Weight228.28 g/mol
Exact Mass228.14
IUPAC Namediethyl 2-(2-methylbut-3-en-2-yl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C)(C)C=C
InChIInChI=1S/C12H20O4/c1-6-12(4,5)9(10(13)15-7-2)11(14)16-8-3/h6,9H,1,7-8H2,2-5H3
InChIKeyQMJRNFWBXIXUGR-UHFFFAOYSA-N
XLogP2.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity250

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.28
LogP ≤ 52.90
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 allylmalonate
CID 74900
Diethyl diallylmalonate
CID 76664
Dimethyl allylmalonate
CID 574826
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Dimethyl diallylmalonate
CID 3084608
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
diethyl (2R)-2-ethenylcyclopropane-1,1-dicarboxylate
CID 640069
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
Dimethyl 2-but-3-en-2-ylpropanedioate
CID 10910248
Dimethyl 2-(1',1'-dimethylallyl)malonate
CID 10910529

Frequently Asked Questions

What is the IUPAC name of Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester?
The IUPAC name of Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester (CID 11009713) is diethyl 2-(2-methylbut-3-en-2-yl)propanedioate.
What is the SMILES notation for Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester?
The canonical SMILES for Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester is CCOC(=O)C(C(=O)OCC)C(C)(C)C=C.
What is the InChIKey of Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester?
The InChIKey is QMJRNFWBXIXUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-6-12(4,5)9(10(13)15-7-2)11(14)16-8-3/h6,9H,1,7-8H2,2-5H3.
What are the key properties of Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester?
Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester has a molecular weight of 228.28 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester is sourced from PubChem (CID 11009713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).