diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate

C13H18O6 — CID 141111568

IUPACdiethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CC1=COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C13H18O6/c1-5-16-11(14)10(12(15)17-6-2)7-9-8-18-13(3,4)19-9/h7-8H,5-6H2,1-4H3
InChIKeyOTNKBFHGUNNNFB-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.66
Rot. Bonds5

About diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate

diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate (PubChem CID 141111568) has the molecular formula C13H18O6 and a molecular weight of 270.28 g/mol. Its IUPAC name is diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate
PubChem CID141111568
Molecular FormulaC13H18O6
Molecular Weight270.28 g/mol
Exact Mass270.11
IUPAC Namediethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=CC1=COC(C)(C)O1)C(=O)OCC
InChIInChI=1S/C13H18O6/c1-5-16-11(14)10(12(15)17-6-2)7-9-8-18-13(3,4)19-9/h7-8H,5-6H2,1-4H3
InChIKeyOTNKBFHGUNNNFB-UHFFFAOYSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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e-Diethyl (2-butenylidene)malonate
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Diethyl trans,trans-2,4-hexadienylidenemalonate
CID 14615440
diethyl 2-[(E)-3-ethoxyprop-2-enylidene]propanedioate
CID 5926692
methyl (2E)-2-(acetyloxymethyl)-5-methylhexa-2,4-dienoate
CID 11321814
1-O,1-O-diethyl 4-O-methyl (3E)-buta-1,3-diene-1,1,4-tricarboxylate
CID 11845732
(Ethoxycarbonyl)-pyranone
CID 12936575
triethyl (3Z)-3-hydroxybuta-1,3-diene-1,1,4-tricarboxylate
CID 54749778
tetraethyl (3E,5E)-2,7-dimethoxyocta-1,3,5,7-tetraene-1,1,8,8-tetracarboxylate
CID 134933344
Diethyl 2-ethoxy-6-oxopyran-3,5-dicarboxylate
CID 283480

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate (CID 141111568) is diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate is CCOC(=O)C(=CC1=COC(C)(C)O1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate?
The InChIKey is OTNKBFHGUNNNFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O6/c1-5-16-11(14)10(12(15)17-6-2)7-9-8-18-13(3,4)19-9/h7-8H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate?
diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate has a molecular weight of 270.28 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2,2-dimethyl-1,3-dioxol-4-yl)methylidene]propanedioate is sourced from PubChem (CID 141111568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).