(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine

C16H29NO — CID 142251045

IUPAC(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine
SMILESC=C/C(=C\C(=C/C)C(CCC)C(CC)CN)OC
InChIInChI=1S/C16H29NO/c1-6-10-16(14(8-3)12-17)13(7-2)11-15(9-4)18-5/h7,9,11,14,16H,4,6,8,10,12,17H2,1-3,5H3/b13-7+,15-11+
InChIKeyXULUBLARLDKDHZ-SWZCAMMWSA-N
MW251.41 g/mol
LogP4.05
Rot. Bonds9

About (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine

(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine (PubChem CID 142251045) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine.

Molecular Properties

Compound Name(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine
PubChem CID142251045
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine
SMILESC=C/C(=C\C(=C/C)C(CCC)C(CC)CN)OC
InChIInChI=1S/C16H29NO/c1-6-10-16(14(8-3)12-17)13(7-2)11-15(9-4)18-5/h7,9,11,14,16H,4,6,8,10,12,17H2,1-3,5H3/b13-7+,15-11+
InChIKeyXULUBLARLDKDHZ-SWZCAMMWSA-N
XLogP4.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.05
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 (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine?
The IUPAC name of (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine (CID 142251045) is (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine.
What is the SMILES notation for (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine?
The canonical SMILES for (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine is C=C/C(=C\C(=C/C)C(CCC)C(CC)CN)OC.
What is the InChIKey of (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine?
The InChIKey is XULUBLARLDKDHZ-SWZCAMMWSA-N. The full InChI is InChI=1S/C16H29NO/c1-6-10-16(14(8-3)12-17)13(7-2)11-15(9-4)18-5/h7,9,11,14,16H,4,6,8,10,12,17H2,1-3,5H3/b13-7+,15-11+.
What are the key properties of (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine?
(4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine has a molecular weight of 251.41 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,5E)-2-ethyl-4-ethylidene-6-methoxy-3-propylocta-5,7-dien-1-amine is sourced from PubChem (CID 142251045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).