diethyl 2-(dicyclopentylmethylidene)propanedioate

C18H28O4 — CID 90311124

IUPACdiethyl 2-(dicyclopentylmethylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C18H28O4/c1-3-21-17(19)16(18(20)22-4-2)15(13-9-5-6-10-13)14-11-7-8-12-14/h13-14H,3-12H2,1-2H3
InChIKeyUASRLFBHHZDDAM-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.79
Rot. Bonds6

About diethyl 2-(dicyclopentylmethylidene)propanedioate

diethyl 2-(dicyclopentylmethylidene)propanedioate (PubChem CID 90311124) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is diethyl 2-(dicyclopentylmethylidene)propanedioate.

Molecular Properties

Compound Namediethyl 2-(dicyclopentylmethylidene)propanedioate
PubChem CID90311124
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Namediethyl 2-(dicyclopentylmethylidene)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C18H28O4/c1-3-21-17(19)16(18(20)22-4-2)15(13-9-5-6-10-13)14-11-7-8-12-14/h13-14H,3-12H2,1-2H3
InChIKeyUASRLFBHHZDDAM-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.79
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-(dicyclopentylmethylidene)propanedioate?
The IUPAC name of diethyl 2-(dicyclopentylmethylidene)propanedioate (CID 90311124) is diethyl 2-(dicyclopentylmethylidene)propanedioate.
What is the SMILES notation for diethyl 2-(dicyclopentylmethylidene)propanedioate?
The canonical SMILES for diethyl 2-(dicyclopentylmethylidene)propanedioate is CCOC(=O)C(C(=O)OCC)=C(C1CCCC1)C1CCCC1.
What is the InChIKey of diethyl 2-(dicyclopentylmethylidene)propanedioate?
The InChIKey is UASRLFBHHZDDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-21-17(19)16(18(20)22-4-2)15(13-9-5-6-10-13)14-11-7-8-12-14/h13-14H,3-12H2,1-2H3.
What are the key properties of diethyl 2-(dicyclopentylmethylidene)propanedioate?
diethyl 2-(dicyclopentylmethylidene)propanedioate has a molecular weight of 308.42 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(dicyclopentylmethylidene)propanedioate is sourced from PubChem (CID 90311124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).