(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine

C21H33N — CID 167159448

IUPAC(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine
SMILESC#CC(/C(C)=C(C)\C=C(/C=CCC)NC)C1(C)C(C)C1CC
InChIInChI=1S/C21H33N/c1-9-12-13-18(22-8)14-15(4)16(5)19(10-2)21(7)17(6)20(21)11-3/h2,12-14,17,19-20,22H,9,11H2,1,3-8H3/b13-12?,16-15-,18-14+
InChIKeyHRAANWQMYATDTC-ZPTZSFEYSA-N
MW299.50 g/mol
LogP5.32
Rot. Bonds7

About (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine

(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine (PubChem CID 167159448) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine.

Molecular Properties

Compound Name(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine
PubChem CID167159448
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine
SMILESC#CC(/C(C)=C(C)\C=C(/C=CCC)NC)C1(C)C(C)C1CC
InChIInChI=1S/C21H33N/c1-9-12-13-18(22-8)14-15(4)16(5)19(10-2)21(7)17(6)20(21)11-3/h2,12-14,17,19-20,22H,9,11H2,1,3-8H3/b13-12?,16-15-,18-14+
InChIKeyHRAANWQMYATDTC-ZPTZSFEYSA-N
XLogP5.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine?
The IUPAC name of (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine (CID 167159448) is (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine.
What is the SMILES notation for (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine?
The canonical SMILES for (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine is C#CC(/C(C)=C(C)\C=C(/C=CCC)NC)C1(C)C(C)C1CC.
What is the InChIKey of (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine?
The InChIKey is HRAANWQMYATDTC-ZPTZSFEYSA-N. The full InChI is InChI=1S/C21H33N/c1-9-12-13-18(22-8)14-15(4)16(5)19(10-2)21(7)17(6)20(21)11-3/h2,12-14,17,19-20,22H,9,11H2,1,3-8H3/b13-12?,16-15-,18-14+.
What are the key properties of (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine?
(5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine has a molecular weight of 299.50 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7Z)-9-(2-ethyl-1,3-dimethylcyclopropyl)-N,7,8-trimethylundeca-3,5,7-trien-10-yn-5-amine is sourced from PubChem (CID 167159448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).