N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran

C19H31NO — CID 143110079

IUPACN-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran
SMILESC=C/C=C/N=C/C.C=C/C=C1\C=CC(C)(C)OC1C.CC
InChIInChI=1S/C11H16O.C6H9N.C2H6/c1-5-6-10-7-8-11(3,4)12-9(10)2;1-3-5-6-7-4-2;1-2/h5-9H,1H2,2-4H3;3-6H,1H2,2H3;1-2H3/b10-6+;6-5+,7-4+;
InChIKeyXDDWQZZZVAWJMK-LERWPPAXSA-N
MW289.46 g/mol
LogP5.66
Rot. Bonds3

About N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran

N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran (PubChem CID 143110079) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran.

Molecular Properties

Compound NameN-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran
PubChem CID143110079
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC NameN-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran
SMILESC=C/C=C/N=C/C.C=C/C=C1\C=CC(C)(C)OC1C.CC
InChIInChI=1S/C11H16O.C6H9N.C2H6/c1-5-6-10-7-8-11(3,4)12-9(10)2;1-3-5-6-7-4-2;1-2/h5-9H,1H2,2-4H3;3-6H,1H2,2H3;1-2H3/b10-6+;6-5+,7-4+;
InChIKeyXDDWQZZZVAWJMK-LERWPPAXSA-N
XLogP5.66
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran?
The IUPAC name of N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran (CID 143110079) is N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran.
What is the SMILES notation for N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran?
The canonical SMILES for N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran is C=C/C=C/N=C/C.C=C/C=C1\C=CC(C)(C)OC1C.CC.
What is the InChIKey of N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran?
The InChIKey is XDDWQZZZVAWJMK-LERWPPAXSA-N. The full InChI is InChI=1S/C11H16O.C6H9N.C2H6/c1-5-6-10-7-8-11(3,4)12-9(10)2;1-3-5-6-7-4-2;1-2/h5-9H,1H2,2-4H3;3-6H,1H2,2H3;1-2H3/b10-6+;6-5+,7-4+;.
What are the key properties of N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran?
N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran has a molecular weight of 289.46 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-buta-1,3-dienyl]ethanimine;ethane;(5E)-2,2,6-trimethyl-5-prop-2-enylidenepyran is sourced from PubChem (CID 143110079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).