diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate

C14H20O4 — CID 11379757

IUPACdiethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate
SMILESCCOC(=O)C(=CC1CC=CCC1)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyJNKWGXLGNIMHFM-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.40
Rot. Bonds5

About diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate

diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate (PubChem CID 11379757) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate
PubChem CID11379757
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namediethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate
SMILESCCOC(=O)C(=CC1CC=CCC1)C(=O)OCC
InChIInChI=1S/C14H20O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,10-11H,3-4,7-9H2,1-2H3
InChIKeyJNKWGXLGNIMHFM-UHFFFAOYSA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.40
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate?
The IUPAC name of diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate (CID 11379757) is diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate?
The canonical SMILES for diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate is CCOC(=O)C(=CC1CC=CCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate?
The InChIKey is JNKWGXLGNIMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-6,10-11H,3-4,7-9H2,1-2H3.
What are the key properties of diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate?
diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate has a molecular weight of 252.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(cyclohex-3-en-1-ylmethylidene)propanedioate is sourced from PubChem (CID 11379757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).