heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate

C44H85NO5 — CID 168821455

IUPACheptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCC1C(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1CCO
InChIInChI=1S/C44H85NO5/c1-4-7-10-13-16-19-28-39-49-43(47)33-26-21-25-32-42-40(35-36-45(42)37-38-46)29-22-20-27-34-44(48)50-41(30-23-17-14-11-8-5-2)31-24-18-15-12-9-6-3/h40-42,46H,4-39H2,1-3H3
InChIKeyQJJUYFJBFYIAOV-UHFFFAOYSA-N
MW708.17 g/mol
LogP12.28
Rot. Bonds37

About heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate

heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate (PubChem CID 168821455) has the molecular formula C44H85NO5 and a molecular weight of 708.17 g/mol. Its IUPAC name is heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
PubChem CID168821455
Molecular FormulaC44H85NO5
Molecular Weight708.17 g/mol
Exact Mass707.64
IUPAC Nameheptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate
SMILESCCCCCCCCCOC(=O)CCCCCC1C(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1CCO
InChIInChI=1S/C44H85NO5/c1-4-7-10-13-16-19-28-39-49-43(47)33-26-21-25-32-42-40(35-36-45(42)37-38-46)29-22-20-27-34-44(48)50-41(30-23-17-14-11-8-5-2)31-24-18-15-12-9-6-3/h40-42,46H,4-39H2,1-3H3
InChIKeyQJJUYFJBFYIAOV-UHFFFAOYSA-N
XLogP12.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.17
LogP ≤ 512.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate with MolForge

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Related Compounds

nonyl 5-[2-(6-heptadecan-9-yloxyhept-6-enyl)-1-(2-hydroxyethyl)piperidin-3-yl]pentanoate
CID 178033289
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
12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
1-O-octyl 17-O-pentadecan-8-yl 9-[2-(1-methylpiperidin-4-yl)oxyacetyl]oxyheptadecanedioate
CID 171604162
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
icosan-9-yl tetradecanoate;11-methyldodecyl tetradecanoate
CID 159897779
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160
2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
CID 122673108
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

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate?
The IUPAC name of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate (CID 168821455) is heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate.
What is the SMILES notation for heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate?
The canonical SMILES for heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate is CCCCCCCCCOC(=O)CCCCCC1C(CCCCCC(=O)OC(CCCCCCCC)CCCCCCCC)CCN1CCO.
What is the InChIKey of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate?
The InChIKey is QJJUYFJBFYIAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85NO5/c1-4-7-10-13-16-19-28-39-49-43(47)33-26-21-25-32-42-40(35-36-45(42)37-38-46)29-22-20-27-34-44(48)50-41(30-23-17-14-11-8-5-2)31-24-18-15-12-9-6-3/h40-42,46H,4-39H2,1-3H3.
What are the key properties of heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate?
heptadecan-9-yl 6-[1-(2-hydroxyethyl)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate has a molecular weight of 708.17 g/mol, XLogP of 12.28, 37 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)-2-(6-nonoxy-6-oxohexyl)pyrrolidin-3-yl]hexanoate is sourced from PubChem (CID 168821455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).