(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate

C31H59NO5 — CID 175933580

IUPAC(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC[C@H](O)CN1
InChIInChI=1S/C31H59NO5/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)37-30(34)22-18-14-11-15-19-25-36-31(35)29-24-23-27(33)26-32-29/h27-29,32-33H,3-26H2,1-2H3/t27-,29-/m0/s1
InChIKeyHPPVWOLACLHSKW-YTMVLYRLSA-N
MW525.82 g/mol
LogP7.40
Rot. Bonds24

About (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate

(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate (PubChem CID 175933580) has the molecular formula C31H59NO5 and a molecular weight of 525.82 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
PubChem CID175933580
Molecular FormulaC31H59NO5
Molecular Weight525.82 g/mol
Exact Mass525.44
IUPAC Name(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC[C@H](O)CN1
InChIInChI=1S/C31H59NO5/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)37-30(34)22-18-14-11-15-19-25-36-31(35)29-24-23-27(33)26-32-29/h27-29,32-33H,3-26H2,1-2H3/t27-,29-/m0/s1
InChIKeyHPPVWOLACLHSKW-YTMVLYRLSA-N
XLogP7.40
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.82
LogP ≤ 57.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8-heptadecan-9-yloxy-8-oxooctyl) pyrrolidine-2-carboxylate
CID 176905476
[8-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-8-oxooctyl] (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 176885105
octyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 70134324
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
pentyl (2S,4R)-4-hydroxypyrrolidine-2-carboxylate
CID 63842504
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-10-yl decanoate
CID 152733830
undecan-6-yl octadecanoate
CID 164901581
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4R)-4-hydroxy-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 175933576

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate?
The IUPAC name of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate (CID 175933580) is (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate.
What is the SMILES notation for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate?
The canonical SMILES for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOC(=O)[C@@H]1CC[C@H](O)CN1.
What is the InChIKey of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate?
The InChIKey is HPPVWOLACLHSKW-YTMVLYRLSA-N. The full InChI is InChI=1S/C31H59NO5/c1-3-5-7-9-12-16-20-28(21-17-13-10-8-6-4-2)37-30(34)22-18-14-11-15-19-25-36-31(35)29-24-23-27(33)26-32-29/h27-29,32-33H,3-26H2,1-2H3/t27-,29-/m0/s1.
What are the key properties of (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate?
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate has a molecular weight of 525.82 g/mol, XLogP of 7.40, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptadecan-9-yloxy-8-oxooctyl) (2S,5S)-5-hydroxypiperidine-2-carboxylate is sourced from PubChem (CID 175933580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).