N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine

C14H21N — CID 88948199

IUPACN-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
SMILESC=C(C)C(=C\C=C(C)C)/N=C(\C)C(=C)C
InChIInChI=1S/C14H21N/c1-10(2)8-9-14(12(5)6)15-13(7)11(3)4/h8-9H,3,5H2,1-2,4,6-7H3/b14-9+,15-13+
InChIKeyOXJYDYHETALMHV-NNTZBSGJSA-N
MW203.33 g/mol
LogP4.45
Rot. Bonds4

About N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine

N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine (PubChem CID 88948199) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine.

Molecular Properties

Compound NameN-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
PubChem CID88948199
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC NameN-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
SMILESC=C(C)C(=C\C=C(C)C)/N=C(\C)C(=C)C
InChIInChI=1S/C14H21N/c1-10(2)8-9-14(12(5)6)15-13(7)11(3)4/h8-9H,3,5H2,1-2,4,6-7H3/b14-9+,15-13+
InChIKeyOXJYDYHETALMHV-NNTZBSGJSA-N
XLogP4.45
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 54.45
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-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine?
The IUPAC name of N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine (CID 88948199) is N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine.
What is the SMILES notation for N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine?
The canonical SMILES for N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine is C=C(C)C(=C\C=C(C)C)/N=C(\C)C(=C)C.
What is the InChIKey of N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine?
The InChIKey is OXJYDYHETALMHV-NNTZBSGJSA-N. The full InChI is InChI=1S/C14H21N/c1-10(2)8-9-14(12(5)6)15-13(7)11(3)4/h8-9H,3,5H2,1-2,4,6-7H3/b14-9+,15-13+.
What are the key properties of N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine?
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine has a molecular weight of 203.33 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine is sourced from PubChem (CID 88948199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).