(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

C18H25NO4 — CID 18658319

IUPAC(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(C#N)CC2)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-17(20)22-15-10-6-14(7-11-15)18(21)23-16-8-4-13(12-19)5-9-16/h2-3,13-16H,4-11H2,1H3/b3-2+
InChIKeyYEYPUFPSWOFDEK-NSCUHMNNSA-N
MW319.40 g/mol
LogP3.29
Rot. Bonds4

About (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate

(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (PubChem CID 18658319) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
PubChem CID18658319
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate
SMILESC/C=C/C(=O)OC1CCC(C(=O)OC2CCC(C#N)CC2)CC1
InChIInChI=1S/C18H25NO4/c1-2-3-17(20)22-15-10-6-14(7-11-15)18(21)23-16-8-4-13(12-19)5-9-16/h2-3,13-16H,4-11H2,1H3/b3-2+
InChIKeyYEYPUFPSWOFDEK-NSCUHMNNSA-N
XLogP3.29
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The IUPAC name of (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate (CID 18658319) is (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is C/C=C/C(=O)OC1CCC(C(=O)OC2CCC(C#N)CC2)CC1.
What is the InChIKey of (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
The InChIKey is YEYPUFPSWOFDEK-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H25NO4/c1-2-3-17(20)22-15-10-6-14(7-11-15)18(21)23-16-8-4-13(12-19)5-9-16/h2-3,13-16H,4-11H2,1H3/b3-2+.
What are the key properties of (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate?
(4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate has a molecular weight of 319.40 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanocyclohexyl) 4-[(E)-but-2-enoyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 18658319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).