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

C13H23NO — CID 46945726

IUPACtrans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine
SMILESC=CCO/N=C1/C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-12H,1,6-9H2,2-4H3/b14-13-/t11-,12+/m1/s1
InChIKeySCVKNGHPNMMFNE-XWMVSFSJSA-N
MW209.33 g/mol
LogP3.64
Rot. Bonds4

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

trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine (PubChem CID 46945726) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine.

Molecular Properties

Compound Nametrans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine
PubChem CID46945726
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Nametrans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine
SMILESC=CCO/N=C1/C[C@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C13H23NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-12H,1,6-9H2,2-4H3/b14-13-/t11-,12+/m1/s1
InChIKeySCVKNGHPNMMFNE-XWMVSFSJSA-N
XLogP3.64
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.64
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,7,7-Trimethylbicyclo[2.2.1]heptan-2-one O-allyloxime
CID 9601368
4-methyl-N-prop-2-enoxycyclohexan-1-imine
CID 13185044
(E)-1,7,7-trimethyl-N-prop-2-enoxybicyclo[2.2.1]heptan-2-imine
CID 13851521
(+/-)-2-(Allyloxyimino)-1,7,7-trimethyl-bicyclo(2.2.1)heptane
CID 54228190
(Z)-1-cyclohexyl-3,3-dimethyl-N-prop-2-enoxybutan-1-imine
CID 59350993
(E)-1-cyclohexyl-3,3-dimethyl-N-prop-2-enoxybutan-1-imine
CID 59351026
1-cyclohexyl-3,3-dimethyl-N-prop-2-enoxybutan-1-imine
CID 72268089
(E)-1-cyclohexyl-N-prop-2-enoxybutan-1-imine
CID 89059176
(E)-1-cyclopentyl-N-prop-2-enoxybutan-1-imine
CID 89059219
(E)-1-cyclopentyl-N-prop-2-enoxypropan-1-imine
CID 122659205
(E)-1-cyclohexyl-N-prop-2-enoxypropan-1-imine
CID 122659228
(E)-1-cyclopentyl-3-methyl-N-prop-2-enoxybutan-1-imine
CID 129070261

Frequently Asked Questions

What is the IUPAC name of trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine?
The IUPAC name of trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine (CID 46945726) is trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine.
What is the SMILES notation for trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine?
The canonical SMILES for trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine is C=CCO/N=C1/C[C@H](C)CC[C@H]1C(C)C.
What is the InChIKey of trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine?
The InChIKey is SCVKNGHPNMMFNE-XWMVSFSJSA-N. The full InChI is InChI=1S/C13H23NO/c1-5-8-15-14-13-9-11(4)6-7-12(13)10(2)3/h5,10-12H,1,6-9H2,2-4H3/b14-13-/t11-,12+/m1/s1.
What are the key properties of trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine?
trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine has a molecular weight of 209.33 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(Z,2S,5R)-5-methyl-2-propan-2-yl-N-prop-2-enoxycyclohexan-1-imine is sourced from PubChem (CID 46945726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).