(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid

C20H35NO4 — CID 58804794

IUPAC(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-6-11-18(22)15-14-17-10-9-12-19(23)21(17)16-8-5-4-7-13-20(24)25/h5,8,17-18,22H,2-4,6-7,9-16H2,1H3,(H,24,25)/b8-5-/t17-,18?/m1/s1
InChIKeyGDDNIFUXEAXWPD-LPMIQNOTSA-N
MW353.50 g/mol
LogP3.90
Rot. Bonds13

About (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid

(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid (PubChem CID 58804794) has the molecular formula C20H35NO4 and a molecular weight of 353.50 g/mol. Its IUPAC name is (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
PubChem CID58804794
Molecular FormulaC20H35NO4
Molecular Weight353.50 g/mol
Exact Mass353.26
IUPAC Name(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid
SMILESCCCCCC(O)CC[C@H]1CCCC(=O)N1C/C=C\CCCC(=O)O
InChIInChI=1S/C20H35NO4/c1-2-3-6-11-18(22)15-14-17-10-9-12-19(23)21(17)16-8-5-4-7-13-20(24)25/h5,8,17-18,22H,2-4,6-7,9-16H2,1H3,(H,24,25)/b8-5-/t17-,18?/m1/s1
InChIKeyGDDNIFUXEAXWPD-LPMIQNOTSA-N
XLogP3.90
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.50
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid (CID 58804794) is (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid is CCCCCC(O)CC[C@H]1CCCC(=O)N1C/C=C\CCCC(=O)O.
What is the InChIKey of (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
The InChIKey is GDDNIFUXEAXWPD-LPMIQNOTSA-N. The full InChI is InChI=1S/C20H35NO4/c1-2-3-6-11-18(22)15-14-17-10-9-12-19(23)21(17)16-8-5-4-7-13-20(24)25/h5,8,17-18,22H,2-4,6-7,9-16H2,1H3,(H,24,25)/b8-5-/t17-,18?/m1/s1.
What are the key properties of (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid?
(Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid has a molecular weight of 353.50 g/mol, XLogP of 3.90, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]hept-5-enoic acid is sourced from PubChem (CID 58804794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).