(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine

C12H21NO — CID 89240453

IUPAC(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
SMILESC/C=C(C)/C(C)=C(/C=C(/N)CC)OC
InChIInChI=1S/C12H21NO/c1-6-9(3)10(4)12(14-5)8-11(13)7-2/h6,8H,7,13H2,1-5H3/b9-6+,11-8+,12-10-
InChIKeyFTSPSYHUJLPDDQ-JRAIHIJKSA-N
MW195.31 g/mol
LogP3.13
Rot. Bonds4

About (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine

(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine (PubChem CID 89240453) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine.

Molecular Properties

Compound Name(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
PubChem CID89240453
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine
SMILESC/C=C(C)/C(C)=C(/C=C(/N)CC)OC
InChIInChI=1S/C12H21NO/c1-6-9(3)10(4)12(14-5)8-11(13)7-2/h6,8H,7,13H2,1-5H3/b9-6+,11-8+,12-10-
InChIKeyFTSPSYHUJLPDDQ-JRAIHIJKSA-N
XLogP3.13
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.13
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 (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine?
The IUPAC name of (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine (CID 89240453) is (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine.
What is the SMILES notation for (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine?
The canonical SMILES for (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine is C/C=C(C)/C(C)=C(/C=C(/N)CC)OC.
What is the InChIKey of (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine?
The InChIKey is FTSPSYHUJLPDDQ-JRAIHIJKSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-9(3)10(4)12(14-5)8-11(13)7-2/h6,8H,7,13H2,1-5H3/b9-6+,11-8+,12-10-.
What are the key properties of (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine?
(3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine has a molecular weight of 195.31 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7E)-5-methoxy-6,7-dimethylnona-3,5,7-trien-3-amine is sourced from PubChem (CID 89240453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).