dibutyl 2-(dicyclopentylmethylidene)propanedioate

C22H36O4 — CID 90311068

IUPACdibutyl 2-(dicyclopentylmethylidene)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C22H36O4/c1-3-5-15-25-21(23)20(22(24)26-16-6-4-2)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-18H,3-16H2,1-2H3
InChIKeyBOMDAMJQZJSBOB-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds10

About dibutyl 2-(dicyclopentylmethylidene)propanedioate

dibutyl 2-(dicyclopentylmethylidene)propanedioate (PubChem CID 90311068) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is dibutyl 2-(dicyclopentylmethylidene)propanedioate.

Molecular Properties

Compound Namedibutyl 2-(dicyclopentylmethylidene)propanedioate
PubChem CID90311068
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namedibutyl 2-(dicyclopentylmethylidene)propanedioate
SMILESCCCCOC(=O)C(C(=O)OCCCC)=C(C1CCCC1)C1CCCC1
InChIInChI=1S/C22H36O4/c1-3-5-15-25-21(23)20(22(24)26-16-6-4-2)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-18H,3-16H2,1-2H3
InChIKeyBOMDAMJQZJSBOB-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 dibutyl 2-(dicyclopentylmethylidene)propanedioate?
The IUPAC name of dibutyl 2-(dicyclopentylmethylidene)propanedioate (CID 90311068) is dibutyl 2-(dicyclopentylmethylidene)propanedioate.
What is the SMILES notation for dibutyl 2-(dicyclopentylmethylidene)propanedioate?
The canonical SMILES for dibutyl 2-(dicyclopentylmethylidene)propanedioate is CCCCOC(=O)C(C(=O)OCCCC)=C(C1CCCC1)C1CCCC1.
What is the InChIKey of dibutyl 2-(dicyclopentylmethylidene)propanedioate?
The InChIKey is BOMDAMJQZJSBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-15-25-21(23)20(22(24)26-16-6-4-2)19(17-11-7-8-12-17)18-13-9-10-14-18/h17-18H,3-16H2,1-2H3.
What are the key properties of dibutyl 2-(dicyclopentylmethylidene)propanedioate?
dibutyl 2-(dicyclopentylmethylidene)propanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-(dicyclopentylmethylidene)propanedioate is sourced from PubChem (CID 90311068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).