(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine

C16H27NO — CID 143186386

IUPAC(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine
SMILESC=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C
InChIInChI=1S/C16H27NO/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6/h7,9-12,15H,1,8,13H2,2-6H3/b12-10+,14-11-,16-9+
InChIKeyBKJUKTBRROTZDF-KKTWDWIXSA-N
MW249.40 g/mol
LogP3.94
Rot. Bonds8

About (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine

(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine (PubChem CID 143186386) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine.

Molecular Properties

Compound Name(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine
PubChem CID143186386
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine
SMILESC=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C
InChIInChI=1S/C16H27NO/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6/h7,9-12,15H,1,8,13H2,2-6H3/b12-10+,14-11-,16-9+
InChIKeyBKJUKTBRROTZDF-KKTWDWIXSA-N
XLogP3.94
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine?
The IUPAC name of (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine (CID 143186386) is (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine.
What is the SMILES notation for (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine?
The canonical SMILES for (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine is C=C/C=C(C)\C(=C/C)OC/C=C/C(CC)N(C)C.
What is the InChIKey of (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine?
The InChIKey is BKJUKTBRROTZDF-KKTWDWIXSA-N. The full InChI is InChI=1S/C16H27NO/c1-7-11-14(4)16(9-3)18-13-10-12-15(8-2)17(5)6/h7,9-12,15H,1,8,13H2,2-6H3/b12-10+,14-11-,16-9+.
What are the key properties of (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine?
(E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine has a molecular weight of 249.40 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-6-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]oxyhex-4-en-3-amine is sourced from PubChem (CID 143186386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).