(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol

C13H21NO2 — CID 139505337

IUPAC(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
SMILESC=C(/C=C\C(=C/C)OC)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C13H21NO2/c1-4-11(16-3)8-7-10(2)13(15)12-6-5-9-14-12/h4,7-8,12-15H,2,5-6,9H2,1,3H3/b8-7-,11-4+/t12-,13+/m0/s1
InChIKeyLFLJLMIASIWAPA-YGYBCRMLSA-N
MW223.32 g/mol
LogP1.76
Rot. Bonds5

About (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol

(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol (PubChem CID 139505337) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol.

Molecular Properties

Compound Name(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
PubChem CID139505337
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol
SMILESC=C(/C=C\C(=C/C)OC)[C@@H](O)[C@@H]1CCCN1
InChIInChI=1S/C13H21NO2/c1-4-11(16-3)8-7-10(2)13(15)12-6-5-9-14-12/h4,7-8,12-15H,2,5-6,9H2,1,3H3/b8-7-,11-4+/t12-,13+/m0/s1
InChIKeyLFLJLMIASIWAPA-YGYBCRMLSA-N
XLogP1.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol?
The IUPAC name of (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol (CID 139505337) is (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol.
What is the SMILES notation for (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol?
The canonical SMILES for (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol is C=C(/C=C\C(=C/C)OC)[C@@H](O)[C@@H]1CCCN1.
What is the InChIKey of (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol?
The InChIKey is LFLJLMIASIWAPA-YGYBCRMLSA-N. The full InChI is InChI=1S/C13H21NO2/c1-4-11(16-3)8-7-10(2)13(15)12-6-5-9-14-12/h4,7-8,12-15H,2,5-6,9H2,1,3H3/b8-7-,11-4+/t12-,13+/m0/s1.
What are the key properties of (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol?
(1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol has a molecular weight of 223.32 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3Z,5E)-5-methoxy-2-methylidene-1-[(2S)-pyrrolidin-2-yl]hepta-3,5-dien-1-ol is sourced from PubChem (CID 139505337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).