(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol

C12H21NO — CID 126557230

IUPAC(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol
SMILESC/C=C\C=C(/C)CN1CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H21NO/c1-4-5-6-10(2)9-13-8-7-12(14)11(13)3/h4-6,11-12,14H,7-9H2,1-3H3/b5-4-,10-6+/t11-,12+/m0/s1
InChIKeyQUVTWDMYALBCRQ-RHCOLTMISA-N
MW195.31 g/mol
LogP1.96
Rot. Bonds3

About (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol

(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol (PubChem CID 126557230) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol
PubChem CID126557230
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol
SMILESC/C=C\C=C(/C)CN1CC[C@@H](O)[C@@H]1C
InChIInChI=1S/C12H21NO/c1-4-5-6-10(2)9-13-8-7-12(14)11(13)3/h4-6,11-12,14H,7-9H2,1-3H3/b5-4-,10-6+/t11-,12+/m0/s1
InChIKeyQUVTWDMYALBCRQ-RHCOLTMISA-N
XLogP1.96
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-Dimethylhepta-2,4-dienyl)pyrrolidin-3-ol
CID 123870066
ethane;1-[(2E)-2-ethenylpenta-2,4-dienyl]pyrrolidin-3-ol
CID 143992014
ethane;[(2S)-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-2-yl]methanol
CID 144607857
ethane;5-ethenyl-1-[(2E,3Z)-2-ethylidenehexa-3,5-dienyl]pyrrolidin-3-ol
CID 145395497
ethane;(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
CID 168972822
(2E,4Z)-1-(3-hydroxypyrrolidin-1-yl)-2-methylhepta-2,4,6-triene-1,1-diol
CID 168972823
1-(1-Cyclohexa-1,5-dien-1-ylpropan-2-yl)pyrrolidin-3-ol
CID 175415278
1-(3-Methylbut-2-enyl)pyrrolidin-3-ol
CID 62917690
(3S)-1-(3-methylbut-2-enyl)pyrrolidin-3-ol
CID 64114505
5-[(Dimethylamino)methyl]-1-(3-methylbut-2-enyl)pyrrolidin-3-ol
CID 66053592
1-But-2-enyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 77111632
(3R)-1-(3-methylbut-2-enyl)pyrrolidin-3-ol
CID 78963340

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol?
The IUPAC name of (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol (CID 126557230) is (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol.
What is the SMILES notation for (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol?
The canonical SMILES for (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol is C/C=C\C=C(/C)CN1CC[C@@H](O)[C@@H]1C.
What is the InChIKey of (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol?
The InChIKey is QUVTWDMYALBCRQ-RHCOLTMISA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-6-10(2)9-13-8-7-12(14)11(13)3/h4-6,11-12,14H,7-9H2,1-3H3/b5-4-,10-6+/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol?
(2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol has a molecular weight of 195.31 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-methyl-1-[(2E,4Z)-2-methylhexa-2,4-dienyl]pyrrolidin-3-ol is sourced from PubChem (CID 126557230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).