2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one

C29H47NO2 — CID 150937077

IUPAC2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)N1CCCCC1
InChIInChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32-28(4-2)29(31)30-25-22-21-23-26-30/h5-6,8-9,11-12,14-15,17-18,28H,3-4,7,10,13,16,19-27H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyLHGFPXGSRFJCME-AAQCHOMXSA-N
MW441.70 g/mol
LogP7.72
Rot. Bonds17

About 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one

2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one (PubChem CID 150937077) has the molecular formula C29H47NO2 and a molecular weight of 441.70 g/mol. Its IUPAC name is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one
PubChem CID150937077
Molecular FormulaC29H47NO2
Molecular Weight441.70 g/mol
Exact Mass441.36
IUPAC Name2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)N1CCCCC1
InChIInChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32-28(4-2)29(31)30-25-22-21-23-26-30/h5-6,8-9,11-12,14-15,17-18,28H,3-4,7,10,13,16,19-27H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
InChIKeyLHGFPXGSRFJCME-AAQCHOMXSA-N
XLogP7.72
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.70
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one?
The IUPAC name of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one (CID 150937077) is 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one?
The canonical SMILES for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)N1CCCCC1.
What is the InChIKey of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one?
The InChIKey is LHGFPXGSRFJCME-AAQCHOMXSA-N. The full InChI is InChI=1S/C29H47NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-32-28(4-2)29(31)30-25-22-21-23-26-30/h5-6,8-9,11-12,14-15,17-18,28H,3-4,7,10,13,16,19-27H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-.
What are the key properties of 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one?
2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one has a molecular weight of 441.70 g/mol, XLogP of 7.72, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]-1-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 150937077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).