(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine

C13H21NO — CID 126711921

IUPAC(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine
SMILESC/C=C\C(OCC)=C(/C=C/C)\C=C(/C)N
InChIInChI=1S/C13H21NO/c1-5-8-12(10-11(4)14)13(9-6-2)15-7-3/h5-6,8-10H,7,14H2,1-4H3/b8-5+,9-6-,11-10+,13-12-
InChIKeyRBGDAVWFJKIYGT-LSNXLPSOSA-N
MW207.32 g/mol
LogP3.29
Rot. Bonds5

About (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine

(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine (PubChem CID 126711921) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine
PubChem CID126711921
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine
SMILESC/C=C\C(OCC)=C(/C=C/C)\C=C(/C)N
InChIInChI=1S/C13H21NO/c1-5-8-12(10-11(4)14)13(9-6-2)15-7-3/h5-6,8-10H,7,14H2,1-4H3/b8-5+,9-6-,11-10+,13-12-
InChIKeyRBGDAVWFJKIYGT-LSNXLPSOSA-N
XLogP3.29
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.29
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 (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine (CID 126711921) is (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine is C/C=C\C(OCC)=C(/C=C/C)\C=C(/C)N.
What is the InChIKey of (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine?
The InChIKey is RBGDAVWFJKIYGT-LSNXLPSOSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-8-12(10-11(4)14)13(9-6-2)15-7-3/h5-6,8-10H,7,14H2,1-4H3/b8-5+,9-6-,11-10+,13-12-.
What are the key properties of (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine?
(2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine has a molecular weight of 207.32 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z)-5-ethoxy-4-[(E)-prop-1-enyl]octa-2,4,6-trien-2-amine is sourced from PubChem (CID 126711921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).