dimethyl 2,2-bis(prop-2-enyl)propanedioate

C11H16O4 — CID 3084608

IUPACdimethyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3
InChIKeySZIREXDQZMDDJM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.47
Rot. Bonds6

About dimethyl 2,2-bis(prop-2-enyl)propanedioate

dimethyl 2,2-bis(prop-2-enyl)propanedioate (PubChem CID 3084608) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2,2-bis(prop-2-enyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(prop-2-enyl)propanedioate
PubChem CID3084608
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2,2-bis(prop-2-enyl)propanedioate
SMILESC=CCC(CC=C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3
InChIKeySZIREXDQZMDDJM-UHFFFAOYSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.47
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-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Ethyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77045
Methyl 2-acetyl-2-allylpent-4-ene-1-oate
CID 77235
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-but-2-ynyl-2-prop-2-enylpropanedioate
CID 10264215
4-Pentenoic acid, 2-acetyl-2-methyl-, ethyl ester
CID 10910217

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(prop-2-enyl)propanedioate?
The IUPAC name of dimethyl 2,2-bis(prop-2-enyl)propanedioate (CID 3084608) is dimethyl 2,2-bis(prop-2-enyl)propanedioate.
What is the SMILES notation for dimethyl 2,2-bis(prop-2-enyl)propanedioate?
The canonical SMILES for dimethyl 2,2-bis(prop-2-enyl)propanedioate is C=CCC(CC=C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(prop-2-enyl)propanedioate?
The InChIKey is SZIREXDQZMDDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-7-11(8-6-2,9(12)14-3)10(13)15-4/h5-6H,1-2,7-8H2,3-4H3.
What are the key properties of dimethyl 2,2-bis(prop-2-enyl)propanedioate?
dimethyl 2,2-bis(prop-2-enyl)propanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(prop-2-enyl)propanedioate is sourced from PubChem (CID 3084608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).