2-methyloct-3-yn-2-yl imidazole-1-carboxylate

C13H18N2O2 — CID 118331465

IUPAC2-methyloct-3-yn-2-yl imidazole-1-carboxylate
SMILESCCCCC#CC(C)(C)OC(=O)n1ccnc1
InChIInChI=1S/C13H18N2O2/c1-4-5-6-7-8-13(2,3)17-12(16)15-10-9-14-11-15/h9-11H,4-6H2,1-3H3
InChIKeyXUORYPWJCPNUAP-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.84
Rot. Bonds3

About 2-methyloct-3-yn-2-yl imidazole-1-carboxylate

2-methyloct-3-yn-2-yl imidazole-1-carboxylate (PubChem CID 118331465) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-methyloct-3-yn-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Name2-methyloct-3-yn-2-yl imidazole-1-carboxylate
PubChem CID118331465
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name2-methyloct-3-yn-2-yl imidazole-1-carboxylate
SMILESCCCCC#CC(C)(C)OC(=O)n1ccnc1
InChIInChI=1S/C13H18N2O2/c1-4-5-6-7-8-13(2,3)17-12(16)15-10-9-14-11-15/h9-11H,4-6H2,1-3H3
InChIKeyXUORYPWJCPNUAP-UHFFFAOYSA-N
XLogP2.84
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyloct-3-yn-2-yl imidazole-1-carboxylate?
The IUPAC name of 2-methyloct-3-yn-2-yl imidazole-1-carboxylate (CID 118331465) is 2-methyloct-3-yn-2-yl imidazole-1-carboxylate.
What is the SMILES notation for 2-methyloct-3-yn-2-yl imidazole-1-carboxylate?
The canonical SMILES for 2-methyloct-3-yn-2-yl imidazole-1-carboxylate is CCCCC#CC(C)(C)OC(=O)n1ccnc1.
What is the InChIKey of 2-methyloct-3-yn-2-yl imidazole-1-carboxylate?
The InChIKey is XUORYPWJCPNUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-4-5-6-7-8-13(2,3)17-12(16)15-10-9-14-11-15/h9-11H,4-6H2,1-3H3.
What are the key properties of 2-methyloct-3-yn-2-yl imidazole-1-carboxylate?
2-methyloct-3-yn-2-yl imidazole-1-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-3-yn-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 118331465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).