1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol

C18H31NO3 — CID 157039581

IUPAC1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESC=C/C(CCCN1CCC(O)CC1CO)=C(\C=C)OCCC
InChIInChI=1S/C18H31NO3/c1-4-12-22-18(6-3)15(5-2)8-7-10-19-11-9-17(21)13-16(19)14-20/h5-6,16-17,20-21H,2-4,7-14H2,1H3/b18-15-
InChIKeyYUZCYXDOFRFKRL-SDXDJHTJSA-N
MW309.45 g/mol
LogP2.64
Rot. Bonds10

About 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol

1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol (PubChem CID 157039581) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
PubChem CID157039581
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
SMILESC=C/C(CCCN1CCC(O)CC1CO)=C(\C=C)OCCC
InChIInChI=1S/C18H31NO3/c1-4-12-22-18(6-3)15(5-2)8-7-10-19-11-9-17(21)13-16(19)14-20/h5-6,16-17,20-21H,2-4,7-14H2,1H3/b18-15-
InChIKeyYUZCYXDOFRFKRL-SDXDJHTJSA-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

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-[(4Z)-4-ethenyl-6-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol
CID 157039667
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
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-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The IUPAC name of 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol (CID 157039581) is 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol.
What is the SMILES notation for 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The canonical SMILES for 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol is C=C/C(CCCN1CCC(O)CC1CO)=C(\C=C)OCCC.
What is the InChIKey of 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
The InChIKey is YUZCYXDOFRFKRL-SDXDJHTJSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-12-22-18(6-3)15(5-2)8-7-10-19-11-9-17(21)13-16(19)14-20/h5-6,16-17,20-21H,2-4,7-14H2,1H3/b18-15-.
What are the key properties of 1-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol?
1-[(4E)-4-ethenyl-5-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-[(4E)-4-ethenyl-5-propoxyhepta-4,6-dienyl]-2-(hydroxymethyl)piperidin-4-ol is sourced from PubChem (CID 157039581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).