(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine

C9H13NO — CID 130389853

IUPAC(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine
SMILESC=CO/C(C(=C)N)=C(/C)C=C
InChIInChI=1S/C9H13NO/c1-5-7(3)9(8(4)10)11-6-2/h5-6H,1-2,4,10H2,3H3/b9-7-
InChIKeySUERMDMEBPQEEH-CLFYSBASSA-N
MW151.21 g/mol
LogP2.08
Rot. Bonds4

About (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine

(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine (PubChem CID 130389853) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine
PubChem CID130389853
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine
SMILESC=CO/C(C(=C)N)=C(/C)C=C
InChIInChI=1S/C9H13NO/c1-5-7(3)9(8(4)10)11-6-2/h5-6H,1-2,4,10H2,3H3/b9-7-
InChIKeySUERMDMEBPQEEH-CLFYSBASSA-N
XLogP2.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 52.08
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 (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine (CID 130389853) is (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine is C=CO/C(C(=C)N)=C(/C)C=C.
What is the InChIKey of (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine?
The InChIKey is SUERMDMEBPQEEH-CLFYSBASSA-N. The full InChI is InChI=1S/C9H13NO/c1-5-7(3)9(8(4)10)11-6-2/h5-6H,1-2,4,10H2,3H3/b9-7-.
What are the key properties of (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine?
(3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine has a molecular weight of 151.21 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-ethenoxy-4-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 130389853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).