nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate

C50H95NO4 — CID 170619456

IUPACnonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCCCCOC(=O)CCCCCCC1(CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C2CCC2)CCCN1CCO
InChIInChI=1S/C50H95NO4/c1-4-7-10-13-16-23-30-45-54-49(53)38-27-20-22-29-40-50(41-32-42-51(50)43-44-52)39-28-21-19-26-37-48(46-33-31-34-46)55-47(35-24-17-14-11-8-5-2)36-25-18-15-12-9-6-3/h47,52H,4-45H2,1-3H3
InChIKeyFWMMQFWHYHZXJI-UHFFFAOYSA-N
MW774.31 g/mol
LogP15.11
Rot. Bonds40

About nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate

nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate (PubChem CID 170619456) has the molecular formula C50H95NO4 and a molecular weight of 774.31 g/mol. Its IUPAC name is nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate.

Molecular Properties

Compound Namenonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate
PubChem CID170619456
Molecular FormulaC50H95NO4
Molecular Weight774.31 g/mol
Exact Mass773.73
IUPAC Namenonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate
SMILESCCCCCCCCCOC(=O)CCCCCCC1(CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C2CCC2)CCCN1CCO
InChIInChI=1S/C50H95NO4/c1-4-7-10-13-16-23-30-45-54-49(53)38-27-20-22-29-40-50(41-32-42-51(50)43-44-52)39-28-21-19-26-37-48(46-33-31-34-46)55-47(35-24-17-14-11-8-5-2)36-25-18-15-12-9-6-3/h47,52H,4-45H2,1-3H3
InChIKeyFWMMQFWHYHZXJI-UHFFFAOYSA-N
XLogP15.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds40
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.31
LogP ≤ 515.11
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'}

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Related Compounds

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CID 170739543
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12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
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hexadecyl octanoate;icosan-9-yl hexadecanoate
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CID 168924542
nonyl 8-[4-[1-(3-heptadecan-9-yloxy-3-oxopropyl)cyclopropyl]butyl-(4-hydroxybutyl)amino]octanoate
CID 176602594
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
heptadecan-9-yl 8-[[1-(hydroxymethyl)cyclopropyl]methyl-(6-oxo-6-undecoxyhexyl)amino]octanoate
CID 170672526
2-octyldodecyl 6-[[6-cyclobutylidene-6-(2-octyldodecoxy)hexyl]-(2-hydroxyethyl)amino]hexanoate
CID 178109551
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
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
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Frequently Asked Questions

What is the IUPAC name of nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate?
The IUPAC name of nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate (CID 170619456) is nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate.
What is the SMILES notation for nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate?
The canonical SMILES for nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate is CCCCCCCCCOC(=O)CCCCCCC1(CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C2CCC2)CCCN1CCO.
What is the InChIKey of nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate?
The InChIKey is FWMMQFWHYHZXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H95NO4/c1-4-7-10-13-16-23-30-45-54-49(53)38-27-20-22-29-40-50(41-32-42-51(50)43-44-52)39-28-21-19-26-37-48(46-33-31-34-46)55-47(35-24-17-14-11-8-5-2)36-25-18-15-12-9-6-3/h47,52H,4-45H2,1-3H3.
What are the key properties of nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate?
nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate has a molecular weight of 774.31 g/mol, XLogP of 15.11, 40 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate is sourced from PubChem (CID 170619456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).