propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate

C18H26N2O4 — CID 123580230

IUPACpropyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate
SMILESCCCOC(=O)C(C#N)C1=C/C(=N/CC2COC(C)(C)O2)CCC1
InChIInChI=1S/C18H26N2O4/c1-4-8-22-17(21)16(10-19)13-6-5-7-14(9-13)20-11-15-12-23-18(2,3)24-15/h9,15-16H,4-8,11-12H2,1-3H3/b20-14+
InChIKeyFWARVELTPSXFRM-XSFVSMFZSA-N
MW334.42 g/mol
LogP2.78
Rot. Bonds6

About propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate

propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate (PubChem CID 123580230) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate
PubChem CID123580230
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namepropyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate
SMILESCCCOC(=O)C(C#N)C1=C/C(=N/CC2COC(C)(C)O2)CCC1
InChIInChI=1S/C18H26N2O4/c1-4-8-22-17(21)16(10-19)13-6-5-7-14(9-13)20-11-15-12-23-18(2,3)24-15/h9,15-16H,4-8,11-12H2,1-3H3/b20-14+
InChIKeyFWARVELTPSXFRM-XSFVSMFZSA-N
XLogP2.78
TPSA80.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate?
The IUPAC name of propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate (CID 123580230) is propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate.
What is the SMILES notation for propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate?
The canonical SMILES for propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate is CCCOC(=O)C(C#N)C1=C/C(=N/CC2COC(C)(C)O2)CCC1.
What is the InChIKey of propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate?
The InChIKey is FWARVELTPSXFRM-XSFVSMFZSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-8-22-17(21)16(10-19)13-6-5-7-14(9-13)20-11-15-12-23-18(2,3)24-15/h9,15-16H,4-8,11-12H2,1-3H3/b20-14+.
What are the key properties of propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate?
propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate has a molecular weight of 334.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-cyano-2-[3-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylimino]cyclohexen-1-yl]acetate is sourced from PubChem (CID 123580230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).