ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine

C16H33N — CID 142057665

IUPACethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine
SMILESC=CC/C=N/C(=C\C)C(C)CCC.CC.CC
InChIInChI=1S/C12H21N.2C2H6/c1-5-8-10-13-12(7-3)11(4)9-6-2;2*1-2/h5,7,10-11H,1,6,8-9H2,2-4H3;2*1-2H3/b12-7-,13-10+;;
InChIKeyINZXWDAZZMLUAE-ZPVPYHBZSA-N
MW239.45 g/mol
LogP6.03
Rot. Bonds6

About ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine

ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine (PubChem CID 142057665) has the molecular formula C16H33N and a molecular weight of 239.45 g/mol. Its IUPAC name is ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine.

Molecular Properties

Compound Nameethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine
PubChem CID142057665
Molecular FormulaC16H33N
Molecular Weight239.45 g/mol
Exact Mass239.26
IUPAC Nameethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine
SMILESC=CC/C=N/C(=C\C)C(C)CCC.CC.CC
InChIInChI=1S/C12H21N.2C2H6/c1-5-8-10-13-12(7-3)11(4)9-6-2;2*1-2/h5,7,10-11H,1,6,8-9H2,2-4H3;2*1-2H3/b12-7-,13-10+;;
InChIKeyINZXWDAZZMLUAE-ZPVPYHBZSA-N
XLogP6.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.45
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclohexen-1-yl)-2-methylpropan-1-imine
CID 53736477
3-Methyl-12-(3-penten-2-yl)-1-aza-1,5,9-cyclododecatriene
CID 54073519
2,11-Di(hexan-3-yl)-1-azacyclododeca-4,8,12-triene
CID 56981493
5-(3-methyl-2-propan-2-ylbutyl)-3H-pyrrole
CID 58164963
5-(3-methylbutyl)-3H-pyrrole
CID 58324839
5-(3,3-dimethylbutyl)-3H-pyrrole
CID 58543330
5-[(4-methylcyclohex-2-en-1-yl)methyl]-3H-pyrrole
CID 59152617
(4E,8E)-11-methyl-2-pent-3-en-2-yl-1-azacyclododeca-4,8,12-triene
CID 70505819
N-[(Z)-2,6,6-trimethyl-3-propan-2-ylhept-4-enyl]butan-1-imine
CID 88870595
N-[(2Z,4Z)-6-ethylnona-2,4-dien-5-yl]ethanimine
CID 89186964
2-methyl-N-(5-methylcyclopenten-1-yl)propan-1-imine
CID 89211315
5-(2-methylpentan-3-yl)-3H-pyrrole
CID 89727930

Frequently Asked Questions

What is the IUPAC name of ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine?
The IUPAC name of ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine (CID 142057665) is ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine.
What is the SMILES notation for ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine?
The canonical SMILES for ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine is C=CC/C=N/C(=C\C)C(C)CCC.CC.CC.
What is the InChIKey of ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine?
The InChIKey is INZXWDAZZMLUAE-ZPVPYHBZSA-N. The full InChI is InChI=1S/C12H21N.2C2H6/c1-5-8-10-13-12(7-3)11(4)9-6-2;2*1-2/h5,7,10-11H,1,6,8-9H2,2-4H3;2*1-2H3/b12-7-,13-10+;;.
What are the key properties of ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine?
ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine has a molecular weight of 239.45 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(Z)-4-methylhept-2-en-3-yl]but-3-en-1-imine is sourced from PubChem (CID 142057665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).