(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine

C12H21NO — CID 129060012

IUPAC(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
SMILESC/C=C\C(=C/CC)O[C@@H]1CCN(C)C1
InChIInChI=1S/C12H21NO/c1-4-6-11(7-5-2)14-12-8-9-13(3)10-12/h4,6-7,12H,5,8-10H2,1-3H3/b6-4-,11-7+/t12-/m1/s1
InChIKeyMDRBWCQDDFPKBY-IAQULLBMSA-N
MW195.31 g/mol
LogP2.58
Rot. Bonds4

About (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine

(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine (PubChem CID 129060012) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
PubChem CID129060012
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine
SMILESC/C=C\C(=C/CC)O[C@@H]1CCN(C)C1
InChIInChI=1S/C12H21NO/c1-4-6-11(7-5-2)14-12-8-9-13(3)10-12/h4,6-7,12H,5,8-10H2,1-3H3/b6-4-,11-7+/t12-/m1/s1
InChIKeyMDRBWCQDDFPKBY-IAQULLBMSA-N
XLogP2.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine?
The IUPAC name of (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine (CID 129060012) is (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine.
What is the SMILES notation for (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine?
The canonical SMILES for (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine is C/C=C\C(=C/CC)O[C@@H]1CCN(C)C1.
What is the InChIKey of (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine?
The InChIKey is MDRBWCQDDFPKBY-IAQULLBMSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-11(7-5-2)14-12-8-9-13(3)10-12/h4,6-7,12H,5,8-10H2,1-3H3/b6-4-,11-7+/t12-/m1/s1.
What are the key properties of (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine?
(3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine has a molecular weight of 195.31 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2Z,4E)-hepta-2,4-dien-4-yl]oxy-1-methylpyrrolidine is sourced from PubChem (CID 129060012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).