N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine

C22H35N — CID 135228844

IUPACN-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine
SMILESC/C=N/C=C(\C)C1=CC(C)CC=C1C(C)CCC1CCCCC1
InChIInChI=1S/C22H35N/c1-5-23-16-19(4)22-15-17(2)11-14-21(22)18(3)12-13-20-9-7-6-8-10-20/h5,14-18,20H,6-13H2,1-4H3/b19-16+,23-5+
InChIKeyLUGAJXIIKNJNIW-PPJADOBPSA-N
MW313.53 g/mol
LogP6.87
Rot. Bonds6

About N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine

N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine (PubChem CID 135228844) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine.

Molecular Properties

Compound NameN-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine
PubChem CID135228844
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC NameN-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine
SMILESC/C=N/C=C(\C)C1=CC(C)CC=C1C(C)CCC1CCCCC1
InChIInChI=1S/C22H35N/c1-5-23-16-19(4)22-15-17(2)11-14-21(22)18(3)12-13-20-9-7-6-8-10-20/h5,14-18,20H,6-13H2,1-4H3/b19-16+,23-5+
InChIKeyLUGAJXIIKNJNIW-PPJADOBPSA-N
XLogP6.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine?
The IUPAC name of N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine (CID 135228844) is N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine.
What is the SMILES notation for N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine?
The canonical SMILES for N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine is C/C=N/C=C(\C)C1=CC(C)CC=C1C(C)CCC1CCCCC1.
What is the InChIKey of N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine?
The InChIKey is LUGAJXIIKNJNIW-PPJADOBPSA-N. The full InChI is InChI=1S/C22H35N/c1-5-23-16-19(4)22-15-17(2)11-14-21(22)18(3)12-13-20-9-7-6-8-10-20/h5,14-18,20H,6-13H2,1-4H3/b19-16+,23-5+.
What are the key properties of N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine?
N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine has a molecular weight of 313.53 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[6-(4-cyclohexylbutan-2-yl)-3-methylcyclohexa-1,5-dien-1-yl]prop-1-enyl]ethanimine is sourced from PubChem (CID 135228844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).