diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate

C16H26O4 — CID 12814269

IUPACdiethyl 2-(3-ethenylideneheptan-2-yl)propanedioate
SMILESC=C=C(CCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-10-11-13(7-2)12(5)14(15(17)19-8-3)16(18)20-9-4/h12,14H,2,6,8-11H2,1,3-5H3
InChIKeySAEGXZVPCGOXAM-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.27
Rot. Bonds9

About diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate

diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate (PubChem CID 12814269) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-ethenylideneheptan-2-yl)propanedioate
PubChem CID12814269
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namediethyl 2-(3-ethenylideneheptan-2-yl)propanedioate
SMILESC=C=C(CCCC)C(C)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C16H26O4/c1-6-10-11-13(7-2)12(5)14(15(17)19-8-3)16(18)20-9-4/h12,14H,2,6,8-11H2,1,3-5H3
InChIKeySAEGXZVPCGOXAM-UHFFFAOYSA-N
XLogP3.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate?
The IUPAC name of diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate (CID 12814269) is diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate is C=C=C(CCCC)C(C)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate?
The InChIKey is SAEGXZVPCGOXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-6-10-11-13(7-2)12(5)14(15(17)19-8-3)16(18)20-9-4/h12,14H,2,6,8-11H2,1,3-5H3.
What are the key properties of diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate?
diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate has a molecular weight of 282.38 g/mol, XLogP of 3.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-ethenylideneheptan-2-yl)propanedioate is sourced from PubChem (CID 12814269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).