diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate

C17H26O4 — CID 59254025

IUPACdiethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate
SMILESCCCC1CC2(CC(=C(C(=O)OCC)C(=O)OCC)C2)C1
InChIInChI=1S/C17H26O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12H,4-11H2,1-3H3
InChIKeyMZTPMABRMLQHOU-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.40
Rot. Bonds6

About diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate

diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate (PubChem CID 59254025) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate
PubChem CID59254025
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Namediethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate
SMILESCCCC1CC2(CC(=C(C(=O)OCC)C(=O)OCC)C2)C1
InChIInChI=1S/C17H26O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12H,4-11H2,1-3H3
InChIKeyMZTPMABRMLQHOU-UHFFFAOYSA-N
XLogP3.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate?
The IUPAC name of diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate (CID 59254025) is diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate.
What is the SMILES notation for diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate?
The canonical SMILES for diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate is CCCC1CC2(CC(=C(C(=O)OCC)C(=O)OCC)C2)C1.
What is the InChIKey of diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate?
The InChIKey is MZTPMABRMLQHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-7-12-8-17(9-12)10-13(11-17)14(15(18)20-5-2)16(19)21-6-3/h12H,4-11H2,1-3H3.
What are the key properties of diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate?
diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate has a molecular weight of 294.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(6-propylspiro[3.3]heptan-2-ylidene)propanedioate is sourced from PubChem (CID 59254025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).