dicyclohexyl 2-(2-cyanoethyl)propanedioate

C18H27NO4 — CID 130210162

IUPACdicyclohexyl 2-(2-cyanoethyl)propanedioate
SMILESN#CCCC(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C18H27NO4/c19-13-7-12-16(17(20)22-14-8-3-1-4-9-14)18(21)23-15-10-5-2-6-11-15/h14-16H,1-12H2
InChIKeyOGLYSDGKLOCGAE-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.66
Rot. Bonds6

About dicyclohexyl 2-(2-cyanoethyl)propanedioate

dicyclohexyl 2-(2-cyanoethyl)propanedioate (PubChem CID 130210162) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is dicyclohexyl 2-(2-cyanoethyl)propanedioate.

Molecular Properties

Compound Namedicyclohexyl 2-(2-cyanoethyl)propanedioate
PubChem CID130210162
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Namedicyclohexyl 2-(2-cyanoethyl)propanedioate
SMILESN#CCCC(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1
InChIInChI=1S/C18H27NO4/c19-13-7-12-16(17(20)22-14-8-3-1-4-9-14)18(21)23-15-10-5-2-6-11-15/h14-16H,1-12H2
InChIKeyOGLYSDGKLOCGAE-UHFFFAOYSA-N
XLogP3.66
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-(2-cyanoethyl)propanedioate?
The IUPAC name of dicyclohexyl 2-(2-cyanoethyl)propanedioate (CID 130210162) is dicyclohexyl 2-(2-cyanoethyl)propanedioate.
What is the SMILES notation for dicyclohexyl 2-(2-cyanoethyl)propanedioate?
The canonical SMILES for dicyclohexyl 2-(2-cyanoethyl)propanedioate is N#CCCC(C(=O)OC1CCCCC1)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2-(2-cyanoethyl)propanedioate?
The InChIKey is OGLYSDGKLOCGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4/c19-13-7-12-16(17(20)22-14-8-3-1-4-9-14)18(21)23-15-10-5-2-6-11-15/h14-16H,1-12H2.
What are the key properties of dicyclohexyl 2-(2-cyanoethyl)propanedioate?
dicyclohexyl 2-(2-cyanoethyl)propanedioate has a molecular weight of 321.42 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-(2-cyanoethyl)propanedioate is sourced from PubChem (CID 130210162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).