4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol

C11H20NO+ — CID 6943800

IUPAC4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C11H19NO/c1-3-7-11(13,8-4-2)10-6-5-9-12-10/h3-4,10,12-13H,1-2,5-9H2/p+1/t10-/m0/s1
InChIKeyGVRIOVVQHOPRJB-JTQLQIEISA-O
MW182.29 g/mol
LogP0.60
Rot. Bonds5

About 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol

4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol (PubChem CID 6943800) has the molecular formula C11H20NO+ and a molecular weight of 182.29 g/mol. Its IUPAC name is 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
PubChem CID6943800
Molecular FormulaC11H20NO+
Molecular Weight182.29 g/mol
Exact Mass182.15
IUPAC Name4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)[C@@H]1CCC[NH2+]1
InChIInChI=1S/C11H19NO/c1-3-7-11(13,8-4-2)10-6-5-9-12-10/h3-4,10,12-13H,1-2,5-9H2/p+1/t10-/m0/s1
InChIKeyGVRIOVVQHOPRJB-JTQLQIEISA-O
XLogP0.60
TPSA36.84 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Pyrrolidin-2-yl-hepta-1,6-dien-4-ol
CID 3138066
4-[(2S)-pyrrolidin-2-yl]hepta-1,6-dien-4-ol
CID 788018
4-(1-Methylpyrrolidin-2-yl)hepta-1,6-dien-4-ol
CID 67893456
(R)-(4,4-diallylpyrrolidin-2-yl)methanol
CID 118343076
[4,4-Bis(prop-2-enyl)pyrrolidin-2-yl]methanol
CID 118343079
2-Methyl-1-pyrrolidin-2-ylbut-3-en-1-ol
CID 123387367
(2R)-2-[(2S)-pyrrolidin-2-yl]but-3-en-2-ol
CID 138485455
2-[(2S)-pyrrolidin-2-yl]but-3-en-2-ol
CID 138485562
1-[(2S)-4-ethenylpyrrolidin-2-yl]propan-1-ol
CID 144046776
(4Z,6Z)-6-methyl-3-methylidene-2-[(2S)-pyrrolidin-2-yl]octa-4,6-dien-2-ol
CID 155010578
4-[(2R)-pyrrolidin-2-yl]hepta-1,6-dien-4-ol
CID 788016
4-[(2R)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol
CID 6943799

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol?
The IUPAC name of 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol (CID 6943800) is 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol?
The canonical SMILES for 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)[C@@H]1CCC[NH2+]1.
What is the InChIKey of 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol?
The InChIKey is GVRIOVVQHOPRJB-JTQLQIEISA-O. The full InChI is InChI=1S/C11H19NO/c1-3-7-11(13,8-4-2)10-6-5-9-12-10/h3-4,10,12-13H,1-2,5-9H2/p+1/t10-/m0/s1.
What are the key properties of 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol?
4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol has a molecular weight of 182.29 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-pyrrolidin-1-ium-2-yl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 6943800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).