1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine

C13H21N — CID 142388433

IUPAC1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C(\C=C)N1CCCC1)C(C)C
InChIInChI=1S/C13H21N/c1-5-12(11(3)4)13(6-2)14-9-7-8-10-14/h5-6,11H,1-2,7-10H2,3-4H3/b13-12-
InChIKeyLXAHLIPYUIEUOO-SEYXRHQNSA-N
MW191.32 g/mol
LogP3.36
Rot. Bonds4

About 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine

1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine (PubChem CID 142388433) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine.

Molecular Properties

Compound Name1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
PubChem CID142388433
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine
SMILESC=C/C(=C(\C=C)N1CCCC1)C(C)C
InChIInChI=1S/C13H21N/c1-5-12(11(3)4)13(6-2)14-9-7-8-10-14/h5-6,11H,1-2,7-10H2,3-4H3/b13-12-
InChIKeyLXAHLIPYUIEUOO-SEYXRHQNSA-N
XLogP3.36
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The IUPAC name of 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine (CID 142388433) is 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine.
What is the SMILES notation for 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The canonical SMILES for 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine is C=C/C(=C(\C=C)N1CCCC1)C(C)C.
What is the InChIKey of 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
The InChIKey is LXAHLIPYUIEUOO-SEYXRHQNSA-N. The full InChI is InChI=1S/C13H21N/c1-5-12(11(3)4)13(6-2)14-9-7-8-10-14/h5-6,11H,1-2,7-10H2,3-4H3/b13-12-.
What are the key properties of 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine?
1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine has a molecular weight of 191.32 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-4-propan-2-ylhexa-1,3,5-trien-3-yl]pyrrolidine is sourced from PubChem (CID 142388433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).