nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol

C52H102O4 — CID 170739543

IUPACnonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol
SMILESCCCCCCCCCOC(=O)CCCCCCC(C)(CCCC)CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C1CC1.CCCO
InChIInChI=1S/C49H94O3.C3H8O/c1-6-10-14-17-20-27-34-44-51-48(50)38-31-24-26-33-43-49(5,41-13-9-4)42-32-25-23-30-37-47(45-39-40-45)52-46(35-28-21-18-15-11-7-2)36-29-22-19-16-12-8-3;1-2-3-4/h46H,6-44H2,1-5H3;4H,2-3H2,1H3
InChIKeyXTXVRFJSENWTAF-UHFFFAOYSA-N
MW791.38 g/mol
LogP17.48
Rot. Bonds42

About nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol

nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol (PubChem CID 170739543) has the molecular formula C52H102O4 and a molecular weight of 791.38 g/mol. Its IUPAC name is nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol.

Molecular Properties

Compound Namenonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol
PubChem CID170739543
Molecular FormulaC52H102O4
Molecular Weight791.38 g/mol
Exact Mass790.78
IUPAC Namenonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol
SMILESCCCCCCCCCOC(=O)CCCCCCC(C)(CCCC)CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C1CC1.CCCO
InChIInChI=1S/C49H94O3.C3H8O/c1-6-10-14-17-20-27-34-44-51-48(50)38-31-24-26-33-43-49(5,41-13-9-4)42-32-25-23-30-37-47(45-39-40-45)52-46(35-28-21-18-15-11-7-2)36-29-22-19-16-12-8-3;1-2-3-4/h46H,6-44H2,1-5H3;4H,2-3H2,1H3
InChIKeyXTXVRFJSENWTAF-UHFFFAOYSA-N
XLogP17.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.38
LogP ≤ 517.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

12-(10-dodecanoyloxyoctadecanoyloxy)dodecyl 9-dodecanoyloxyoctadecanoate
CID 166582240
hexadecyl octanoate;icosan-9-yl hexadecanoate
CID 175770529
nonyl 7-[2-(7-cyclobutylidene-7-heptadecan-9-yloxyheptyl)-1-(2-hydroxyethyl)pyrrolidin-2-yl]heptanoate
CID 170619456
10-[10,13-di(hexanoyloxy)octadecanoyloxy]decyl 9,12-di(hexanoyloxy)octadecanoate
CID 166582221
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
nonadecan-10-yl 8-[(6-dodecoxy-6-oxohexyl)-(2-hydroxyethyl)amino]-2,2-dimethyloctanoate
CID 176602668
10-[10,13-di(propanoyloxy)octadecanoyloxy]decyl 9,12-di(propanoyloxy)octadecanoate
CID 166581988
undecyl 8-[(8-henicosan-11-yloxy-8-oxooctyl)-(4-hydroxybutyl)amino]-6,6-dimethyloctanoate
CID 176602396
heptadecan-9-yl 8-[2-hydroxyethyl-(6-oxo-6-undecoxyhexyl)amino]-4,4-dimethyloctanoate
CID 176602839
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-3,3-dimethyloctanoate
CID 176602620
heptadecan-9-yl 8-[7-decanoyloxyheptyl(3-hydroxypropyl)amino]-6,6-dimethyloctanoate
CID 176602895
2-(9-octanoyloxyoctadecanoyloxy)ethyl 9-octanoyloxyoctadecanoate
CID 166582160

Frequently Asked Questions

What is the IUPAC name of nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol?
The IUPAC name of nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol (CID 170739543) is nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol.
What is the SMILES notation for nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol?
The canonical SMILES for nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol is CCCCCCCCCOC(=O)CCCCCCC(C)(CCCC)CCCCCCC(OC(CCCCCCCC)CCCCCCCC)=C1CC1.CCCO.
What is the InChIKey of nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol?
The InChIKey is XTXVRFJSENWTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H94O3.C3H8O/c1-6-10-14-17-20-27-34-44-51-48(50)38-31-24-26-33-43-49(5,41-13-9-4)42-32-25-23-30-37-47(45-39-40-45)52-46(35-28-21-18-15-11-7-2)36-29-22-19-16-12-8-3;1-2-3-4/h46H,6-44H2,1-5H3;4H,2-3H2,1H3.
What are the key properties of nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol?
nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol has a molecular weight of 791.38 g/mol, XLogP of 17.48, 42 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 8-butyl-15-cyclopropylidene-15-heptadecan-9-yloxy-8-methylpentadecanoate;propan-1-ol is sourced from PubChem (CID 170739543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).