(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane

C19H36N2O2 — CID 145057020

IUPAC(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane
SMILESC=C1CC(OC(=O)n2ccnc2)CCC1(C)C.CC.CC.CC
InChIInChI=1S/C13H18N2O2.3C2H6/c1-10-8-11(4-5-13(10,2)3)17-12(16)15-7-6-14-9-15;3*1-2/h6-7,9,11H,1,4-5,8H2,2-3H3;3*1-2H3
InChIKeyDPKAPNQJKHLKBY-UHFFFAOYSA-N
MW324.51 g/mol
LogP6.08
Rot. Bonds1

About (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane

(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane (PubChem CID 145057020) has the molecular formula C19H36N2O2 and a molecular weight of 324.51 g/mol. Its IUPAC name is (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane.

Molecular Properties

Compound Name(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane
PubChem CID145057020
Molecular FormulaC19H36N2O2
Molecular Weight324.51 g/mol
Exact Mass324.28
IUPAC Name(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane
SMILESC=C1CC(OC(=O)n2ccnc2)CCC1(C)C.CC.CC.CC
InChIInChI=1S/C13H18N2O2.3C2H6/c1-10-8-11(4-5-13(10,2)3)17-12(16)15-7-6-14-9-15;3*1-2/h6-7,9,11H,1,4-5,8H2,2-3H3;3*1-2H3
InChIKeyDPKAPNQJKHLKBY-UHFFFAOYSA-N
XLogP6.08
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane?
The IUPAC name of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane (CID 145057020) is (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane.
What is the SMILES notation for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane?
The canonical SMILES for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane is C=C1CC(OC(=O)n2ccnc2)CCC1(C)C.CC.CC.CC.
What is the InChIKey of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane?
The InChIKey is DPKAPNQJKHLKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2.3C2H6/c1-10-8-11(4-5-13(10,2)3)17-12(16)15-7-6-14-9-15;3*1-2/h6-7,9,11H,1,4-5,8H2,2-3H3;3*1-2H3.
What are the key properties of (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane?
(4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane has a molecular weight of 324.51 g/mol, XLogP of 6.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethyl-3-methylidenecyclohexyl) imidazole-1-carboxylate;ethane is sourced from PubChem (CID 145057020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).