(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine

C11H17NO — CID 89153973

IUPAC(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine
SMILESC#C/C=C(N)\C=C/COC(C)(C)C
InChIInChI=1S/C11H17NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h1,6-8H,9,12H2,2-4H3/b8-6-,10-7+
InChIKeyIGYCZEOGBHAGOK-GOOBONSCSA-N
MW179.26 g/mol
LogP1.83
Rot. Bonds3

About (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine

(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine (PubChem CID 89153973) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine.

Molecular Properties

Compound Name(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine
PubChem CID89153973
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine
SMILESC#C/C=C(N)\C=C/COC(C)(C)C
InChIInChI=1S/C11H17NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h1,6-8H,9,12H2,2-4H3/b8-6-,10-7+
InChIKeyIGYCZEOGBHAGOK-GOOBONSCSA-N
XLogP1.83
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine?
The IUPAC name of (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine (CID 89153973) is (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine.
What is the SMILES notation for (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine?
The canonical SMILES for (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine is C#C/C=C(N)\C=C/COC(C)(C)C.
What is the InChIKey of (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine?
The InChIKey is IGYCZEOGBHAGOK-GOOBONSCSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-7-10(12)8-6-9-13-11(2,3)4/h1,6-8H,9,12H2,2-4H3/b8-6-,10-7+.
What are the key properties of (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine?
(3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine has a molecular weight of 179.26 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-7-[(2-methylpropan-2-yl)oxy]hepta-3,5-dien-1-yn-4-amine is sourced from PubChem (CID 89153973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).