(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol

C13H21NO — CID 175637265

IUPAC(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol
SMILESC=C(/C=C(O)\C(C)=C/C)[C@@H]1CCCCN1
InChIInChI=1S/C13H21NO/c1-4-10(2)13(15)9-11(3)12-7-5-6-8-14-12/h4,9,12,14-15H,3,5-8H2,1-2H3/b10-4-,13-9+/t12-/m0/s1
InChIKeyICPSBOVELAFOTL-SFHOZAJSSA-N
MW207.32 g/mol
LogP3.09
Rot. Bonds3

About (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol

(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol (PubChem CID 175637265) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol.

Molecular Properties

Compound Name(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol
PubChem CID175637265
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol
SMILESC=C(/C=C(O)\C(C)=C/C)[C@@H]1CCCCN1
InChIInChI=1S/C13H21NO/c1-4-10(2)13(15)9-11(3)12-7-5-6-8-14-12/h4,9,12,14-15H,3,5-8H2,1-2H3/b10-4-,13-9+/t12-/m0/s1
InChIKeyICPSBOVELAFOTL-SFHOZAJSSA-N
XLogP3.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol?
The IUPAC name of (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol (CID 175637265) is (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol.
What is the SMILES notation for (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol?
The canonical SMILES for (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol is C=C(/C=C(O)\C(C)=C/C)[C@@H]1CCCCN1.
What is the InChIKey of (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol?
The InChIKey is ICPSBOVELAFOTL-SFHOZAJSSA-N. The full InChI is InChI=1S/C13H21NO/c1-4-10(2)13(15)9-11(3)12-7-5-6-8-14-12/h4,9,12,14-15H,3,5-8H2,1-2H3/b10-4-,13-9+/t12-/m0/s1.
What are the key properties of (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol?
(3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol has a molecular weight of 207.32 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-5-methyl-2-[(2S)-piperidin-2-yl]hepta-1,3,5-trien-4-ol is sourced from PubChem (CID 175637265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).