(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one

C17H29NO2 — CID 11460154

IUPAC(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one
SMILESC=CCC(O)[C@@]1([C@@H](/C=C/C)CCCC)CCCC(=O)N1
InChIInChI=1S/C17H29NO2/c1-4-7-11-14(9-5-2)17(15(19)10-6-3)13-8-12-16(20)18-17/h5-6,9,14-15,19H,3-4,7-8,10-13H2,1-2H3,(H,18,20)/b9-5+/t14-,15?,17-/m0/s1
InChIKeyMHWCZIXDWAEMMP-RSVNVIHQSA-N
MW279.42 g/mol
LogP3.34
Rot. Bonds8

About (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one

(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one (PubChem CID 11460154) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one
PubChem CID11460154
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one
SMILESC=CCC(O)[C@@]1([C@@H](/C=C/C)CCCC)CCCC(=O)N1
InChIInChI=1S/C17H29NO2/c1-4-7-11-14(9-5-2)17(15(19)10-6-3)13-8-12-16(20)18-17/h5-6,9,14-15,19H,3-4,7-8,10-13H2,1-2H3,(H,18,20)/b9-5+/t14-,15?,17-/m0/s1
InChIKeyMHWCZIXDWAEMMP-RSVNVIHQSA-N
XLogP3.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one?
The IUPAC name of (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one (CID 11460154) is (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one.
What is the SMILES notation for (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one?
The canonical SMILES for (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one is C=CCC(O)[C@@]1([C@@H](/C=C/C)CCCC)CCCC(=O)N1.
What is the InChIKey of (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one?
The InChIKey is MHWCZIXDWAEMMP-RSVNVIHQSA-N. The full InChI is InChI=1S/C17H29NO2/c1-4-7-11-14(9-5-2)17(15(19)10-6-3)13-8-12-16(20)18-17/h5-6,9,14-15,19H,3-4,7-8,10-13H2,1-2H3,(H,18,20)/b9-5+/t14-,15?,17-/m0/s1.
What are the key properties of (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one?
(6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one has a molecular weight of 279.42 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(1-hydroxybut-3-enyl)-6-[(E,4R)-oct-2-en-4-yl]piperidin-2-one is sourced from PubChem (CID 11460154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).