1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine

C22H41N — CID 134382977

IUPAC1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine
SMILESCC=C/C(CC)=C(/CN1CCC(CCC)C1)C(CCC)C(C)C
InChIInChI=1S/C22H41N/c1-7-11-19-14-15-23(16-19)17-22(20(10-4)12-8-2)21(13-9-3)18(5)6/h8,12,18-19,21H,7,9-11,13-17H2,1-6H3/b12-8?,22-20-
InChIKeyULLVLPMASQLOQI-SKRGQQRASA-N
MW319.58 g/mol
LogP6.46
Rot. Bonds10

About 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine

1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine (PubChem CID 134382977) has the molecular formula C22H41N and a molecular weight of 319.58 g/mol. Its IUPAC name is 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine.

Molecular Properties

Compound Name1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine
PubChem CID134382977
Molecular FormulaC22H41N
Molecular Weight319.58 g/mol
Exact Mass319.32
IUPAC Name1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine
SMILESCC=C/C(CC)=C(/CN1CCC(CCC)C1)C(CCC)C(C)C
InChIInChI=1S/C22H41N/c1-7-11-19-14-15-23(16-19)17-22(20(10-4)12-8-2)21(13-9-3)18(5)6/h8,12,18-19,21H,7,9-11,13-17H2,1-6H3/b12-8?,22-20-
InChIKeyULLVLPMASQLOQI-SKRGQQRASA-N
XLogP6.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.58
LogP ≤ 56.46
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-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine?
The IUPAC name of 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine (CID 134382977) is 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine.
What is the SMILES notation for 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine?
The canonical SMILES for 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine is CC=C/C(CC)=C(/CN1CCC(CCC)C1)C(CCC)C(C)C.
What is the InChIKey of 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine?
The InChIKey is ULLVLPMASQLOQI-SKRGQQRASA-N. The full InChI is InChI=1S/C22H41N/c1-7-11-19-14-15-23(16-19)17-22(20(10-4)12-8-2)21(13-9-3)18(5)6/h8,12,18-19,21H,7,9-11,13-17H2,1-6H3/b12-8?,22-20-.
What are the key properties of 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine?
1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine has a molecular weight of 319.58 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-3-ethyl-2-(2-methylhexan-3-yl)hexa-2,4-dienyl]-3-propylpyrrolidine is sourced from PubChem (CID 134382977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).