dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate

C11H16O4 — CID 101414116

IUPACdimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-6-7-8-11(2,9(12)14-3)10(13)15-4/h5-7H,1,8H2,2-4H3/b7-6+
InChIKeyBNTBGVVZXPVXSE-VOTSOKGWSA-N
MW212.25 g/mol
LogP1.47
Rot. Bonds5

About dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate

dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate (PubChem CID 101414116) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate
PubChem CID101414116
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate
SMILESC=C/C=C/CC(C)(C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-5-6-7-8-11(2,9(12)14-3)10(13)15-4/h5-7H,1,8H2,2-4H3/b7-6+
InChIKeyBNTBGVVZXPVXSE-VOTSOKGWSA-N
XLogP1.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-allyl-2-methylmalonate
CID 4383937
1,1-Diethyl cyclopent-3-ene-1,1-dicarboxylate
CID 10987569
Dimethyl diallylmalonate
CID 3084608
Dimethyl 3-cyclopentene-1,1-dicarboxylate
CID 699253
2-Hexa-2,4-dienylmalonic acid, dimethyl ester
CID 5368787
Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
((E)-But-2-enyl)malonic Acid Dimethyl Ester
CID 11041443
Dimethyl(3,3-dimethylallyl)malonate
CID 11820096
dimethyl 2-(2-cyclohexylideneethenyl)-2-[(2E,4E)-hexa-2,4-dienyl]propanedioate
CID 10914146
dimethyl 2-[(Z)-pent-2-enyl]propanedioate
CID 11367650
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-ynylpropanedioate
CID 13809211
dimethyl 2-[(2E)-3-methylpenta-2,4-dienyl]propanedioate
CID 14865541

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The IUPAC name of dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate (CID 101414116) is dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate.
What is the SMILES notation for dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The canonical SMILES for dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate is C=C/C=C/CC(C)(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
The InChIKey is BNTBGVVZXPVXSE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H16O4/c1-5-6-7-8-11(2,9(12)14-3)10(13)15-4/h5-7H,1,8H2,2-4H3/b7-6+.
What are the key properties of dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate?
dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate has a molecular weight of 212.25 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-methyl-2-[(2E)-penta-2,4-dienyl]propanedioate is sourced from PubChem (CID 101414116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).