diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate

C15H24O4 — CID 134977367

IUPACdiethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate
SMILESCCOC(=O)C(C=C=C(C)CC)(CC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-12(5)10-11-15(7-2,13(16)18-8-3)14(17)19-9-4/h11H,6-9H2,1-5H3
InChIKeyOTWFQVKHOHUXDH-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.02
Rot. Bonds7

About diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate

diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate (PubChem CID 134977367) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate
PubChem CID134977367
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Namediethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate
SMILESCCOC(=O)C(C=C=C(C)CC)(CC)C(=O)OCC
InChIInChI=1S/C15H24O4/c1-6-12(5)10-11-15(7-2,13(16)18-8-3)14(17)19-9-4/h11H,6-9H2,1-5H3
InChIKeyOTWFQVKHOHUXDH-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Diethyl allylmalonate
CID 74900
Diethyl diallylmalonate
CID 76664
Diethyl 2-allyl-2-methylmalonate
CID 4383937
Diethyl prop-1-en-2-ylpropanedioate
CID 278344
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Dimethyl 2-(1',1'-dimethylallyl)malonate
CID 10910529
Diethyl bis(2,3-butadienyl)malonate
CID 11414389
Dimethyl 2-(4-methylpenta-2,3-dienyl)propanedioate
CID 13896830
Propanedioic acid, (1,1-dimethyl-2-propenyl)-, diethyl ester
CID 11009713
(E)-Diethyl 2-(but-2-en-1-yl)-2-methylmalonate
CID 11770217
Diethyl 2-isopropenyl-2-methylmalonate
CID 12609580
Triethyl but-3-ene-1,1,1-tricarboxylate
CID 12882150

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate (CID 134977367) is diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate is CCOC(=O)C(C=C=C(C)CC)(CC)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate?
The InChIKey is OTWFQVKHOHUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-6-12(5)10-11-15(7-2,13(16)18-8-3)14(17)19-9-4/h11H,6-9H2,1-5H3.
What are the key properties of diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate?
diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate has a molecular weight of 268.35 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(3-methylpenta-1,2-dienyl)propanedioate is sourced from PubChem (CID 134977367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).