(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine

C16H29NO2 — CID 138738998

IUPAC(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine
SMILESC=C/C=C(\C=C(\OCCCC)C(C)N)OCCCC
InChIInChI=1S/C16H29NO2/c1-5-8-11-18-15(10-7-3)13-16(14(4)17)19-12-9-6-2/h7,10,13-14H,3,5-6,8-9,11-12,17H2,1-2,4H3/b15-10+,16-13+
InChIKeyQLEJHURVKRUIIJ-XGJXTRRESA-N
MW267.41 g/mol
LogP3.92
Rot. Bonds11

About (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine

(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine (PubChem CID 138738998) has the molecular formula C16H29NO2 and a molecular weight of 267.41 g/mol. Its IUPAC name is (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine.

Molecular Properties

Compound Name(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine
PubChem CID138738998
Molecular FormulaC16H29NO2
Molecular Weight267.41 g/mol
Exact Mass267.22
IUPAC Name(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine
SMILESC=C/C=C(\C=C(\OCCCC)C(C)N)OCCCC
InChIInChI=1S/C16H29NO2/c1-5-8-11-18-15(10-7-3)13-16(14(4)17)19-12-9-6-2/h7,10,13-14H,3,5-6,8-9,11-12,17H2,1-2,4H3/b15-10+,16-13+
InChIKeyQLEJHURVKRUIIJ-XGJXTRRESA-N
XLogP3.92
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine?
The IUPAC name of (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine (CID 138738998) is (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine.
What is the SMILES notation for (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine?
The canonical SMILES for (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine is C=C/C=C(\C=C(\OCCCC)C(C)N)OCCCC.
What is the InChIKey of (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine?
The InChIKey is QLEJHURVKRUIIJ-XGJXTRRESA-N. The full InChI is InChI=1S/C16H29NO2/c1-5-8-11-18-15(10-7-3)13-16(14(4)17)19-12-9-6-2/h7,10,13-14H,3,5-6,8-9,11-12,17H2,1-2,4H3/b15-10+,16-13+.
What are the key properties of (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine?
(3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine has a molecular weight of 267.41 g/mol, XLogP of 3.92, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-dibutoxyocta-3,5,7-trien-2-amine is sourced from PubChem (CID 138738998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).