ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate

C22H41NO4 — CID 20563091

IUPACethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate
SMILESCCCCCCCCN1C(=O)CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H41NO4/c1-3-5-6-7-10-13-18-23-19(20(24)16-17-21(23)25)14-11-8-9-12-15-22(26)27-4-2/h19-20,24H,3-18H2,1-2H3
InChIKeySXTZOHULFCJSKD-UHFFFAOYSA-N
MW383.57 g/mol
LogP4.60
Rot. Bonds15

About ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate

ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate (PubChem CID 20563091) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate
PubChem CID20563091
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nameethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate
SMILESCCCCCCCCN1C(=O)CCC(O)C1CCCCCCC(=O)OCC
InChIInChI=1S/C22H41NO4/c1-3-5-6-7-10-13-18-23-19(20(24)16-17-21(23)25)14-11-8-9-12-15-22(26)27-4-2/h19-20,24H,3-18H2,1-2H3
InChIKeySXTZOHULFCJSKD-UHFFFAOYSA-N
XLogP4.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3R,6S)-3-hydroxy-2-methyl-6-(13-oxotetradecyl)piperidine-1-carboxylate
CID 24866088
4-(12-Hydroxystearoyl)morpholine
CID 85832757
4-(12-Acetoxystearoyl)morpholine
CID 129726062
4-(2-Hydroxy-10-methoxycarbonyl-decyl)-4-methyl-morpholin-4-ium
CID 3621712
Undecanoic acid propyl ester, 10-hydroxy-11-morpholin-4-yl-
CID 6421824
methyl (2R,3S)-2-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 14939827
Undecanoic acid isopropyl ester, 10-hydroxy-11-morpholin-4-yl-
CID 4018233
7-[2-(3-Hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 9975509
7-[2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 10044613
7-[(2R)-2-(3-hydroxyoctyl)-6-oxopiperidin-1-yl]heptanoic acid
CID 11210470
7-[(R)-2-(3-Hydroxy-octyl)-6-oxo-piperidin-1-yl]-heptanoic acid methyl ester
CID 11406036
1-(2,6-Dimethylmorpholin-4-yl)-13-hydroxytridecan-1-one
CID 14819914

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate?
The IUPAC name of ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate (CID 20563091) is ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate.
What is the SMILES notation for ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate?
The canonical SMILES for ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate is CCCCCCCCN1C(=O)CCC(O)C1CCCCCCC(=O)OCC.
What is the InChIKey of ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate?
The InChIKey is SXTZOHULFCJSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41NO4/c1-3-5-6-7-10-13-18-23-19(20(24)16-17-21(23)25)14-11-8-9-12-15-22(26)27-4-2/h19-20,24H,3-18H2,1-2H3.
What are the key properties of ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate?
ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate has a molecular weight of 383.57 g/mol, XLogP of 4.60, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-hydroxy-1-octyl-6-oxopiperidin-2-yl)heptanoate is sourced from PubChem (CID 20563091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).