diethyl 2-hepta-1,6-dien-4-ylpropanedioate

C14H22O4 — CID 15946222

IUPACdiethyl 2-hepta-1,6-dien-4-ylpropanedioate
SMILESC=CCC(CC=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyDSCAFLCCLIIVPQ-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.50
Rot. Bonds9

About diethyl 2-hepta-1,6-dien-4-ylpropanedioate

diethyl 2-hepta-1,6-dien-4-ylpropanedioate (PubChem CID 15946222) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 2-hepta-1,6-dien-4-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-hepta-1,6-dien-4-ylpropanedioate
PubChem CID15946222
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 2-hepta-1,6-dien-4-ylpropanedioate
SMILESC=CCC(CC=C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3
InChIKeyDSCAFLCCLIIVPQ-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.50
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
Diethyl 2-cyclopenten-1-ylmalonate
CID 96203
Diethyl 2-vinylcyclopropane-1,1-dicarboxylate
CID 111025
Diethyl (1-methylbutyl)allylmalonate
CID 95451
Diethyl 2-(3-butenyl)malonate
CID 594682
1,1-Dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
1,3-Diethyl 2-(1-methylethyl)-2-(2-propen-1-yl)propanedioate
CID 13010734
Diethyl 2-pent-4-enylpropanedioate
CID 361718
Prop-2-enyl-propanedioic acid dibutyl ester
CID 53662645
Diethyl 2-(2-methylallyl)malonate
CID 240540
Diethyl 2-(1-methyl-2-propenyl)malonate
CID 533777

Frequently Asked Questions

What is the IUPAC name of diethyl 2-hepta-1,6-dien-4-ylpropanedioate?
The IUPAC name of diethyl 2-hepta-1,6-dien-4-ylpropanedioate (CID 15946222) is diethyl 2-hepta-1,6-dien-4-ylpropanedioate.
What is the SMILES notation for diethyl 2-hepta-1,6-dien-4-ylpropanedioate?
The canonical SMILES for diethyl 2-hepta-1,6-dien-4-ylpropanedioate is C=CCC(CC=C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hepta-1,6-dien-4-ylpropanedioate?
The InChIKey is DSCAFLCCLIIVPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-11(10-6-2)12(13(15)17-7-3)14(16)18-8-4/h5-6,11-12H,1-2,7-10H2,3-4H3.
What are the key properties of diethyl 2-hepta-1,6-dien-4-ylpropanedioate?
diethyl 2-hepta-1,6-dien-4-ylpropanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.50, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hepta-1,6-dien-4-ylpropanedioate is sourced from PubChem (CID 15946222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).