heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate

C46H89NO5 — CID 167523510

IUPACheptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC1CCC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN1CCO
InChIInChI=1S/C46H89NO5/c1-4-7-10-13-16-17-18-21-29-40-51-45(49)34-28-27-31-43-37-36-42(41-47(43)38-39-48)30-23-22-26-35-46(50)52-44(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h42-44,48H,4-41H2,1-3H3
InChIKeyYZZXZISCFGGWLY-UHFFFAOYSA-N
MW736.22 g/mol
LogP13.06
Rot. Bonds38

About heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate

heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate (PubChem CID 167523510) has the molecular formula C46H89NO5 and a molecular weight of 736.22 g/mol. Its IUPAC name is heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate
PubChem CID167523510
Molecular FormulaC46H89NO5
Molecular Weight736.22 g/mol
Exact Mass735.67
IUPAC Nameheptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate
SMILESCCCCCCCCCCCOC(=O)CCCCC1CCC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN1CCO
InChIInChI=1S/C46H89NO5/c1-4-7-10-13-16-17-18-21-29-40-51-45(49)34-28-27-31-43-37-36-42(41-47(43)38-39-48)30-23-22-26-35-46(50)52-44(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h42-44,48H,4-41H2,1-3H3
InChIKeyYZZXZISCFGGWLY-UHFFFAOYSA-N
XLogP13.06
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.22
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
CID 168821455
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-3-(5-nonoxy-5-oxopentyl)piperidin-4-yl]hexanoate
CID 167523577
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
5-cyclopropylpentyl tetradecanoate
CID 21445891
9-cyclopropylnonyl hexanoate
CID 21445837
nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
CID 178033289
undecyl 7-[(7-heptadecan-9-yloxy-7-oxoheptyl)-(3-hydroxypropyl)amino]heptanoate
CID 163297066
hexyl 10-[(10-dodecan-6-yloxy-10-oxodecyl)-(2-hydroxyethyl)amino]decanoate
CID 167389121
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]octanoate
CID 126697428
nonyl 8-[(8-heptadecan-9-yloxy-8-oxooctyl)-(3-hydroxypropyl)amino]octanoate
CID 126697547

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate (CID 167523510) is heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate is CCCCCCCCCCCOC(=O)CCCCC1CCC(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CN1CCO.
What is the InChIKey of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate?
The InChIKey is YZZXZISCFGGWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H89NO5/c1-4-7-10-13-16-17-18-21-29-40-51-45(49)34-28-27-31-43-37-36-42(41-47(43)38-39-48)30-23-22-26-35-46(50)52-44(32-24-19-14-11-8-5-2)33-25-20-15-12-9-6-3/h42-44,48H,4-41H2,1-3H3.
What are the key properties of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate?
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate has a molecular weight of 736.22 g/mol, XLogP of 13.06, 38 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate is sourced from PubChem (CID 167523510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).