(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine

C12H21NO — CID 142954980

IUPAC(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine
SMILESC=C(N)CCC(C)/C=C/C(=C)OCC
InChIInChI=1S/C12H21NO/c1-5-14-12(4)9-7-10(2)6-8-11(3)13/h7,9-10H,3-6,8,13H2,1-2H3/b9-7+
InChIKeyHLSKFQISECILCJ-VQHVLOKHSA-N
MW195.31 g/mol
LogP2.98
Rot. Bonds7

About (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine

(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine (PubChem CID 142954980) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine.

Molecular Properties

Compound Name(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine
PubChem CID142954980
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine
SMILESC=C(N)CCC(C)/C=C/C(=C)OCC
InChIInChI=1S/C12H21NO/c1-5-14-12(4)9-7-10(2)6-8-11(3)13/h7,9-10H,3-6,8,13H2,1-2H3/b9-7+
InChIKeyHLSKFQISECILCJ-VQHVLOKHSA-N
XLogP2.98
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine?
The IUPAC name of (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine (CID 142954980) is (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine.
What is the SMILES notation for (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine?
The canonical SMILES for (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine is C=C(N)CCC(C)/C=C/C(=C)OCC.
What is the InChIKey of (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine?
The InChIKey is HLSKFQISECILCJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H21NO/c1-5-14-12(4)9-7-10(2)6-8-11(3)13/h7,9-10H,3-6,8,13H2,1-2H3/b9-7+.
What are the key properties of (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine?
(6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-8-ethoxy-5-methylnona-1,6,8-trien-2-amine is sourced from PubChem (CID 142954980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).