1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol

C18H31NO3 — CID 157039667

IUPAC1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESC=C/C(=C\C(=C)OCCC)CCCN1CCC(O)CC1CO
InChIInChI=1S/C18H31NO3/c1-4-11-22-15(3)12-16(5-2)7-6-9-19-10-8-18(21)13-17(19)14-20/h5,12,17-18,20-21H,2-4,6-11,13-14H2,1H3/b16-12+
InChIKeyJIIDTDWMSUEHEG-FOWTUZBSSA-N
MW309.45 g/mol
LogP2.64
Rot. Bonds10

About 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol

1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 157039667) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID157039667
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESC=C/C(=C\C(=C)OCCC)CCCN1CCC(O)CC1CO
InChIInChI=1S/C18H31NO3/c1-4-11-22-15(3)12-16(5-2)7-6-9-19-10-8-18(21)13-17(19)14-20/h5,12,17-18,20-21H,2-4,6-11,13-14H2,1H3/b16-12+
InChIKeyJIIDTDWMSUEHEG-FOWTUZBSSA-N
XLogP2.64
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1S,2R)-1-cyclohexa-1,3-dien-1-yl-2-morpholin-4-ylpropan-1-ol
CID 71021099
2-(hydroxymethyl)-1-[5-[(3Z)-2-methylpenta-1,3-dien-3-yl]oxypentyl]piperidin-4-ol
CID 144742088
1-(2-Cyclohexa-1,5-dien-1-ylethyl)-2-(hydroxymethyl)piperidin-4-ol
CID 157039507
1-[(Z,5Z)-5-ethylidenenon-6-enyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039517
1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039581
1-[(4Z)-4-ethenylhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039783
(2S,3R,4R)-2-(hydroxymethyl)-1-[(4Z)-6-methoxy-3-methylidenehepta-4,6-dienyl]piperidine-3,4-diol
CID 164007925
[(2S,4R)-4-methoxy-1-[(3Z)-3-[(Z)-prop-1-enyl]hexa-3,5-dienyl]piperidin-2-yl]methanol
CID 169926344
[(2S,4R)-4-methoxy-1-[(4E)-4-methylhepta-4,6-dienyl]piperidin-2-yl]methanol
CID 169926356
1-[1-(3,6-dihydro-2H-pyran-5-ylmethyl)piperidin-2-yl]ethanol
CID 109931768
(2R,3R,4R,5S)-1-[(2E,3Z)-5-butoxy-4-methyl-2-propylidenehexa-3,5-dienyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 143334577
2-(hydroxymethyl)-1-[(3Z)-6-methyl-2-methylidenehepta-3,5-dienyl]piperidin-4-ol
CID 162439370

Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol (CID 157039667) is 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol is C=C/C(=C\C(=C)OCCC)CCCN1CCC(O)CC1CO.
What is the InChIKey of 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is JIIDTDWMSUEHEG-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-11-22-15(3)12-16(5-2)7-6-9-19-10-8-18(21)13-17(19)14-20/h5,12,17-18,20-21H,2-4,6-11,13-14H2,1H3/b16-12+.
What are the key properties of 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol has a molecular weight of 309.45 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 157039667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).