ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

C21H36N2O4 — CID 142605927

IUPACethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCC.COC1CCCCC1[C@@]1(C)O[C@@H]1CC=C(C)C.O=C(O)n1ccnc1
InChIInChI=1S/C15H26O2.C4H4N2O2.C2H6/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;7-4(8)6-2-1-5-3-6;1-2/h9,12-14H,5-8,10H2,1-4H3;1-3H,(H,7,8);1-2H3/t12?,13?,14-,15-;;/m1../s1
InChIKeyINPUMHGMHDSPNH-SQNXTSSGSA-N
MW380.53 g/mol
LogP5.14
Rot. Bonds4

About ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane

ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (PubChem CID 142605927) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.

Molecular Properties

Compound Nameethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
PubChem CID142605927
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Nameethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane
SMILESCC.COC1CCCCC1[C@@]1(C)O[C@@H]1CC=C(C)C.O=C(O)n1ccnc1
InChIInChI=1S/C15H26O2.C4H4N2O2.C2H6/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;7-4(8)6-2-1-5-3-6;1-2/h9,12-14H,5-8,10H2,1-4H3;1-3H,(H,7,8);1-2H3/t12?,13?,14-,15-;;/m1../s1
InChIKeyINPUMHGMHDSPNH-SQNXTSSGSA-N
XLogP5.14
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The IUPAC name of ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane (CID 142605927) is ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane.
What is the SMILES notation for ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The canonical SMILES for ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is CC.COC1CCCCC1[C@@]1(C)O[C@@H]1CC=C(C)C.O=C(O)n1ccnc1.
What is the InChIKey of ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
The InChIKey is INPUMHGMHDSPNH-SQNXTSSGSA-N. The full InChI is InChI=1S/C15H26O2.C4H4N2O2.C2H6/c1-11(2)9-10-14-15(3,17-14)12-7-5-6-8-13(12)16-4;7-4(8)6-2-1-5-3-6;1-2/h9,12-14H,5-8,10H2,1-4H3;1-3H,(H,7,8);1-2H3/t12?,13?,14-,15-;;/m1../s1.
What are the key properties of ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane?
ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane has a molecular weight of 380.53 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;imidazole-1-carboxylic acid;(2R,3R)-2-(2-methoxycyclohexyl)-2-methyl-3-(3-methylbut-2-enyl)oxirane is sourced from PubChem (CID 142605927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).