trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine

C13H21NO — CID 46945518

IUPACtrans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine
SMILESC#CCO/N=C1\C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H21NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h1,10-12H,6-9H2,2-4H3/b14-13+/t11-,12+/m1/s1
InChIKeyOXLBVXMABYNSMI-WLLWQZAASA-N
MW207.32 g/mol
LogP3.08
Rot. Bonds3

About trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine

trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine (PubChem CID 46945518) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine.

Molecular Properties

Compound Nametrans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine
PubChem CID46945518
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Nametrans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine
SMILESC#CCO/N=C1\C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H21NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h1,10-12H,6-9H2,2-4H3/b14-13+/t11-,12+/m1/s1
InChIKeyOXLBVXMABYNSMI-WLLWQZAASA-N
XLogP3.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine?
The IUPAC name of trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine (CID 46945518) is trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine.
What is the SMILES notation for trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine?
The canonical SMILES for trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine is C#CCO/N=C1\C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine?
The InChIKey is OXLBVXMABYNSMI-WLLWQZAASA-N. The full InChI is InChI=1S/C13H21NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h1,10-12H,6-9H2,2-4H3/b14-13+/t11-,12+/m1/s1.
What are the key properties of trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine?
trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine has a molecular weight of 207.32 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(E,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-ynoxycyclohexan-1-imine is sourced from PubChem (CID 46945518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).