dipropyl 2-(dicyclohexylmethylidene)propanedioate

C22H36O4 — CID 90311136

IUPACdipropyl 2-(dicyclohexylmethylidene)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H36O4/c1-3-15-25-21(23)20(22(24)26-16-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h17-18H,3-16H2,1-2H3
InChIKeyCBEKVDXYAYDINP-UHFFFAOYSA-N
MW364.53 g/mol
LogP5.35
Rot. Bonds8

About dipropyl 2-(dicyclohexylmethylidene)propanedioate

dipropyl 2-(dicyclohexylmethylidene)propanedioate (PubChem CID 90311136) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is dipropyl 2-(dicyclohexylmethylidene)propanedioate.

Molecular Properties

Compound Namedipropyl 2-(dicyclohexylmethylidene)propanedioate
PubChem CID90311136
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Namedipropyl 2-(dicyclohexylmethylidene)propanedioate
SMILESCCCOC(=O)C(C(=O)OCCC)=C(C1CCCCC1)C1CCCCC1
InChIInChI=1S/C22H36O4/c1-3-15-25-21(23)20(22(24)26-16-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h17-18H,3-16H2,1-2H3
InChIKeyCBEKVDXYAYDINP-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
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': '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 dipropyl 2-(dicyclohexylmethylidene)propanedioate?
The IUPAC name of dipropyl 2-(dicyclohexylmethylidene)propanedioate (CID 90311136) is dipropyl 2-(dicyclohexylmethylidene)propanedioate.
What is the SMILES notation for dipropyl 2-(dicyclohexylmethylidene)propanedioate?
The canonical SMILES for dipropyl 2-(dicyclohexylmethylidene)propanedioate is CCCOC(=O)C(C(=O)OCCC)=C(C1CCCCC1)C1CCCCC1.
What is the InChIKey of dipropyl 2-(dicyclohexylmethylidene)propanedioate?
The InChIKey is CBEKVDXYAYDINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-15-25-21(23)20(22(24)26-16-4-2)19(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h17-18H,3-16H2,1-2H3.
What are the key properties of dipropyl 2-(dicyclohexylmethylidene)propanedioate?
dipropyl 2-(dicyclohexylmethylidene)propanedioate has a molecular weight of 364.53 g/mol, XLogP of 5.35, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl 2-(dicyclohexylmethylidene)propanedioate is sourced from PubChem (CID 90311136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).