N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine

C14H19N — CID 123374748

IUPACN-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
SMILESC=CC(=C)C(=C)/C=C\C(=C)/N=C(\C)CC
InChIInChI=1S/C14H19N/c1-7-11(3)12(4)9-10-14(6)15-13(5)8-2/h7,9-10H,1,3-4,6,8H2,2,5H3/b10-9-,15-13+
InChIKeyMVUGJABEMZUECG-JZZUDSPYSA-N
MW201.31 g/mol
LogP4.23
Rot. Bonds6

About N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine

N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine (PubChem CID 123374748) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine.

Molecular Properties

Compound NameN-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
PubChem CID123374748
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC NameN-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine
SMILESC=CC(=C)C(=C)/C=C\C(=C)/N=C(\C)CC
InChIInChI=1S/C14H19N/c1-7-11(3)12(4)9-10-14(6)15-13(5)8-2/h7,9-10H,1,3-4,6,8H2,2,5H3/b10-9-,15-13+
InChIKeyMVUGJABEMZUECG-JZZUDSPYSA-N
XLogP4.23
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine?
The IUPAC name of N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine (CID 123374748) is N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine.
What is the SMILES notation for N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine?
The canonical SMILES for N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine is C=CC(=C)C(=C)/C=C\C(=C)/N=C(\C)CC.
What is the InChIKey of N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine?
The InChIKey is MVUGJABEMZUECG-JZZUDSPYSA-N. The full InChI is InChI=1S/C14H19N/c1-7-11(3)12(4)9-10-14(6)15-13(5)8-2/h7,9-10H,1,3-4,6,8H2,2,5H3/b10-9-,15-13+.
What are the key properties of N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine?
N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine has a molecular weight of 201.31 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-5,6-dimethylideneocta-1,3,7-trien-2-yl]butan-2-imine is sourced from PubChem (CID 123374748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).