1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine

C21H30N2 — CID 144819208

IUPAC1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine
SMILESC#CC(=C)N1CCN(C(/C(C)=C/C=C\C)C(/C=C\C)=C/C)CC1
InChIInChI=1S/C21H30N2/c1-7-11-13-18(5)21(20(10-4)12-8-2)23-16-14-22(15-17-23)19(6)9-3/h3,7-8,10-13,21H,6,14-17H2,1-2,4-5H3/b11-7-,12-8-,18-13+,20-10+
InChIKeyKYNDWZOGZWNBGD-INDYGEEGSA-N
MW310.49 g/mol
LogP4.16
Rot. Bonds6

About 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine

1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine (PubChem CID 144819208) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine.

Molecular Properties

Compound Name1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine
PubChem CID144819208
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC Name1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine
SMILESC#CC(=C)N1CCN(C(/C(C)=C/C=C\C)C(/C=C\C)=C/C)CC1
InChIInChI=1S/C21H30N2/c1-7-11-13-18(5)21(20(10-4)12-8-2)23-16-14-22(15-17-23)19(6)9-3/h3,7-8,10-13,21H,6,14-17H2,1-2,4-5H3/b11-7-,12-8-,18-13+,20-10+
InChIKeyKYNDWZOGZWNBGD-INDYGEEGSA-N
XLogP4.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine?
The IUPAC name of 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine (CID 144819208) is 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine.
What is the SMILES notation for 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine?
The canonical SMILES for 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine is C#CC(=C)N1CCN(C(/C(C)=C/C=C\C)C(/C=C\C)=C/C)CC1.
What is the InChIKey of 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine?
The InChIKey is KYNDWZOGZWNBGD-INDYGEEGSA-N. The full InChI is InChI=1S/C21H30N2/c1-7-11-13-18(5)21(20(10-4)12-8-2)23-16-14-22(15-17-23)19(6)9-3/h3,7-8,10-13,21H,6,14-17H2,1-2,4-5H3/b11-7-,12-8-,18-13+,20-10+.
What are the key properties of 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine?
1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine has a molecular weight of 310.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-1-en-3-yn-2-yl-4-[(2Z,4E,6E,8Z)-4-ethylidene-6-methyldeca-2,6,8-trien-5-yl]piperazine is sourced from PubChem (CID 144819208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).