nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate

C45H87NO4 — CID 178033289

IUPACnonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
SMILESC=C(CCCCCC1C(CCCCC(=O)OCCCCCCCCC)CCCN1CCO)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H87NO4/c1-5-8-11-14-17-20-28-40-49-45(48)36-27-26-31-42-32-29-37-46(38-39-47)44(42)35-25-21-22-30-41(4)50-43(33-23-18-15-12-9-6-2)34-24-19-16-13-10-7-3/h42-44,47H,4-40H2,1-3H3
InChIKeyUKFWDYFLECPGQL-UHFFFAOYSA-N
MW706.19 g/mol
LogP13.26
Rot. Bonds37

About nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate

nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate (PubChem CID 178033289) has the molecular formula C45H87NO4 and a molecular weight of 706.19 g/mol. Its IUPAC name is nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate.

Molecular Properties

Compound Namenonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
PubChem CID178033289
Molecular FormulaC45H87NO4
Molecular Weight706.19 g/mol
Exact Mass705.66
IUPAC Namenonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
SMILESC=C(CCCCCC1C(CCCCC(=O)OCCCCCCCCC)CCCN1CCO)OC(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C45H87NO4/c1-5-8-11-14-17-20-28-40-49-45(48)36-27-26-31-42-32-29-37-46(38-39-47)44(42)35-25-21-22-30-41(4)50-43(33-23-18-15-12-9-6-2)34-24-19-16-13-10-7-3/h42-44,47H,4-40H2,1-3H3
InChIKeyUKFWDYFLECPGQL-UHFFFAOYSA-N
XLogP13.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.19
LogP ≤ 513.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate with MolForge

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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
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-6-(5-oxo-5-undecoxypentyl)piperidin-3-yl]hexanoate
CID 167523510
nonyl 8-[2-hydroxyethyl(8-tridecan-7-yloxynon-8-enyl)amino]octanoate
CID 166923338
octyl 8-[butyl(8-heptadecan-9-yloxynon-8-enyl)amino]octanoate
CID 168924561
2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
CID 122673108
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
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
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077

Frequently Asked Questions

What is the IUPAC name of nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate?
The IUPAC name of nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate (CID 178033289) is nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate.
What is the SMILES notation for nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate?
The canonical SMILES for nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate is C=C(CCCCCC1C(CCCCC(=O)OCCCCCCCCC)CCCN1CCO)OC(CCCCCCCC)CCCCCCCC.
What is the InChIKey of nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate?
The InChIKey is UKFWDYFLECPGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H87NO4/c1-5-8-11-14-17-20-28-40-49-45(48)36-27-26-31-42-32-29-37-46(38-39-47)44(42)35-25-21-22-30-41(4)50-43(33-23-18-15-12-9-6-2)34-24-19-16-13-10-7-3/h42-44,47H,4-40H2,1-3H3.
What are the key properties of nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate?
nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate has a molecular weight of 706.19 g/mol, XLogP of 13.26, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate is sourced from PubChem (CID 178033289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).