2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal

C13H17NO — CID 88949195

IUPAC2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal
SMILESC=C/C(C=O)=N\C(=C\C=C(C)C)C(=C)C
InChIInChI=1S/C13H17NO/c1-6-12(9-15)14-13(11(4)5)8-7-10(2)3/h6-9H,1,4H2,2-3,5H3/b13-8+,14-12+
InChIKeyQSOORBZLBABGPG-LMLHBTEYSA-N
MW203.28 g/mol
LogP3.24
Rot. Bonds5

About 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal

2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal (PubChem CID 88949195) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal.

Molecular Properties

Compound Name2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal
PubChem CID88949195
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal
SMILESC=C/C(C=O)=N\C(=C\C=C(C)C)C(=C)C
InChIInChI=1S/C13H17NO/c1-6-12(9-15)14-13(11(4)5)8-7-10(2)3/h6-9H,1,4H2,2-3,5H3/b13-8+,14-12+
InChIKeyQSOORBZLBABGPG-LMLHBTEYSA-N
XLogP3.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal?
The IUPAC name of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal (CID 88949195) is 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal.
What is the SMILES notation for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal?
The canonical SMILES for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal is C=C/C(C=O)=N\C(=C\C=C(C)C)C(=C)C.
What is the InChIKey of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal?
The InChIKey is QSOORBZLBABGPG-LMLHBTEYSA-N. The full InChI is InChI=1S/C13H17NO/c1-6-12(9-15)14-13(11(4)5)8-7-10(2)3/h6-9H,1,4H2,2-3,5H3/b13-8+,14-12+.
What are the key properties of 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal?
2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal has a molecular weight of 203.28 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]iminobut-3-enal is sourced from PubChem (CID 88949195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).