(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol

C12H20ClNO — CID 163108897

IUPAC(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol
SMILESC/C=C/C=C\CC[C@@H]1NCC[C@H](Cl)[C@H]1O
InChIInChI=1S/C12H20ClNO/c1-2-3-4-5-6-7-11-12(15)10(13)8-9-14-11/h2-5,10-12,14-15H,6-9H2,1H3/b3-2+,5-4-/t10-,11-,12+/m0/s1
InChIKeyGEGGODVKMZQIOL-GNVPHSQHSA-N
MW229.75 g/mol
LogP2.23
Rot. Bonds4

About (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol

(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol (PubChem CID 163108897) has the molecular formula C12H20ClNO and a molecular weight of 229.75 g/mol. Its IUPAC name is (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol
PubChem CID163108897
Molecular FormulaC12H20ClNO
Molecular Weight229.75 g/mol
Exact Mass229.12
IUPAC Name(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol
SMILESC/C=C/C=C\CC[C@@H]1NCC[C@H](Cl)[C@H]1O
InChIInChI=1S/C12H20ClNO/c1-2-3-4-5-6-7-11-12(15)10(13)8-9-14-11/h2-5,10-12,14-15H,6-9H2,1H3/b3-2+,5-4-/t10-,11-,12+/m0/s1
InChIKeyGEGGODVKMZQIOL-GNVPHSQHSA-N
XLogP2.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.75
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol with MolForge

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Related Compounds

Microcosamine A
CID 25140000
Corydendramine B
CID 10612465
Corydendramine A
CID 10731132
2-[(3Z)-2-methylidenehexa-3,5-dienyl]piperidin-3-ol
CID 156749674
(2S,3R)-6-[(1E,3E,5E,9E)-dodeca-1,3,5,9-tetraenyl]-2-methylpiperidin-3-ol
CID 21775802
(2S,3R)-6-[(1E,3E,7E,9E)-dodeca-1,3,7,9-tetraenyl]-2-methylpiperidin-3-ol
CID 21775803
6-Dodeca-1,3,5,9-tetraenyl-2-methylpiperidin-3-ol
CID 73836904
6-Dodeca-1,3,7,9-tetraenyl-2-methylpiperidin-3-ol
CID 73836905
6-Deca-1,3,5-trienyl-2-methylpiperidin-3-ol
CID 74393981
(2S,3R,6S)-6-deca-1,3,5-trienyl-2-methylpiperidin-3-ol
CID 162983181
4-Chloro-2-hepta-3,5-dienylpiperidin-3-ol
CID 163108896

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol?
The IUPAC name of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol (CID 163108897) is (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol.
What is the SMILES notation for (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol?
The canonical SMILES for (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol is C/C=C/C=C\CC[C@@H]1NCC[C@H](Cl)[C@H]1O.
What is the InChIKey of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol?
The InChIKey is GEGGODVKMZQIOL-GNVPHSQHSA-N. The full InChI is InChI=1S/C12H20ClNO/c1-2-3-4-5-6-7-11-12(15)10(13)8-9-14-11/h2-5,10-12,14-15H,6-9H2,1H3/b3-2+,5-4-/t10-,11-,12+/m0/s1.
What are the key properties of (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol?
(2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol has a molecular weight of 229.75 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-chloro-2-[(3Z,5E)-hepta-3,5-dienyl]piperidin-3-ol is sourced from PubChem (CID 163108897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).