9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate

C55H102O6 — CID 123511021

IUPAC9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCC1(CCCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CCC2=CCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-24-36-50(37-25-10-6-2)46-53(56)58-44-32-21-17-13-15-19-30-42-55(60-48-52(61-55)41-40-49-34-28-23-29-35-49)43-31-20-16-14-18-22-33-45-59-54(57)47-51(38-26-11-7-3)39-27-12-8-4/h34,50-52H,5-33,35-48H2,1-4H3
InChIKeyYDXXDCSXLNLDMR-UHFFFAOYSA-N
MW859.41 g/mol
LogP17.04
Rot. Bonds43

About 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate

9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate (PubChem CID 123511021) has the molecular formula C55H102O6 and a molecular weight of 859.41 g/mol. Its IUPAC name is 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate.

Molecular Properties

Compound Name9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate
PubChem CID123511021
Molecular FormulaC55H102O6
Molecular Weight859.41 g/mol
Exact Mass858.77
IUPAC Name9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate
SMILESCCCCCC(CCCCC)CC(=O)OCCCCCCCCCC1(CCCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CCC2=CCCCC2)O1
InChIInChI=1S/C55H102O6/c1-5-9-24-36-50(37-25-10-6-2)46-53(56)58-44-32-21-17-13-15-19-30-42-55(60-48-52(61-55)41-40-49-34-28-23-29-35-49)43-31-20-16-14-18-22-33-45-59-54(57)47-51(38-26-11-7-3)39-27-12-8-4/h34,50-52H,5-33,35-48H2,1-4H3
InChIKeyYDXXDCSXLNLDMR-UHFFFAOYSA-N
XLogP17.04
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.41
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate with MolForge

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Related Compounds

Diisopropyl dilinoleate
CID 57356744
1-Oleoyl-2-isoheptadecanoyl-3-pentadecanoyl-sn-glycerol
CID 121232714
1-Oleoyl-2-isononadecanoyl-3-pentadecanoyl-sn-glycerol
CID 121232715
1-Linoleoyl-2-isoheptadecanoyl-3-isopentadecanoyl-sn-glycerol
CID 121232716
1-Linoleoyl-2-oleoyl-3-isoheptadecanoyl-sn-glycerol
CID 121232717
[2-(15-Methylhexadecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] octadeca-9,12-dienoate
CID 162821676
(1-Octadec-9-enoyloxy-3-pentadecanoyloxypropan-2-yl) 17-methyloctadecanoate
CID 162821677
[2-(15-Methylhexadecanoyloxy)-3-pentadecanoyloxypropyl] octadec-9-enoate
CID 162930489
[1-(15-Methylhexadecanoyloxy)-3-octadeca-9,12-dienoyloxypropan-2-yl] octadec-9-enoate
CID 163085705
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
Ethyl triolein
CID 129725022
Tert-butyl 4-spiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-2-ene]-3'-ylbutanoate
CID 134954880

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate?
The IUPAC name of 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate (CID 123511021) is 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate.
What is the SMILES notation for 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate?
The canonical SMILES for 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate is CCCCCC(CCCCC)CC(=O)OCCCCCCCCCC1(CCCCCCCCCOC(=O)CC(CCCCC)CCCCC)OCC(CCC2=CCCCC2)O1.
What is the InChIKey of 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate?
The InChIKey is YDXXDCSXLNLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H102O6/c1-5-9-24-36-50(37-25-10-6-2)46-53(56)58-44-32-21-17-13-15-19-30-42-55(60-48-52(61-55)41-40-49-34-28-23-29-35-49)43-31-20-16-14-18-22-33-45-59-54(57)47-51(38-26-11-7-3)39-27-12-8-4/h34,50-52H,5-33,35-48H2,1-4H3.
What are the key properties of 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate?
9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate has a molecular weight of 859.41 g/mol, XLogP of 17.04, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(cyclohexen-1-yl)ethyl]-2-[9-(3-pentyloctanoyloxy)nonyl]-1,3-dioxolan-2-yl]nonyl 3-pentyloctanoate is sourced from PubChem (CID 123511021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).