1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate

C45H84O5S2 — CID 171811949

IUPAC1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC(O)CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)OC(=O)CCC1CCCCC1
InChIInChI=1S/C45H84O5S2/c1-3-5-7-19-29-42(49-44(47)33-31-39-23-13-9-14-24-39)37-51-35-21-11-17-27-41(46)28-18-12-22-36-52-38-43(30-20-8-6-4-2)50-45(48)34-32-40-25-15-10-16-26-40/h39-43,46H,3-38H2,1-2H3
InChIKeyMTIRHYRMJKJPGE-UHFFFAOYSA-N
MW769.30 g/mol
LogP13.42
Rot. Bonds34

About 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate

1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate (PubChem CID 171811949) has the molecular formula C45H84O5S2 and a molecular weight of 769.30 g/mol. Its IUPAC name is 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate.

Molecular Properties

Compound Name1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
PubChem CID171811949
Molecular FormulaC45H84O5S2
Molecular Weight769.30 g/mol
Exact Mass768.58
IUPAC Name1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate
SMILESCCCCCCC(CSCCCCCC(O)CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)OC(=O)CCC1CCCCC1
InChIInChI=1S/C45H84O5S2/c1-3-5-7-19-29-42(49-44(47)33-31-39-23-13-9-14-24-39)37-51-35-21-11-17-27-41(46)28-18-12-22-36-52-38-43(30-20-8-6-4-2)50-45(48)34-32-40-25-15-10-16-26-40/h39-43,46H,3-38H2,1-2H3
InChIKeyMTIRHYRMJKJPGE-UHFFFAOYSA-N
XLogP13.42
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds34
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.30
LogP ≤ 513.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate with MolForge

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Related Compounds

Tert-butyl 2-(cyclohexylmethyl)-5-[[5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
CID 19796004
3-[2,3-Bis(12-cyclohexyldodecanoyloxy)propylsulfanyl]propanoic acid
CID 22418597
tert-butyl (2S,3S,5S)-2-(cyclohexylmethyl)-5-[[(2S,4S,5S)-5-(cyclohexylmethyl)-4-hydroxy-6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-propan-2-ylhexyl]sulfanylmethyl]-3-hydroxy-6-methylheptanoate
CID 22847405
3-(2-Dodecoxycarbonylhexadecylsulfanyl)propanoic acid
CID 53687111
3-(2-Dodecoxycarbonylicosylsulfanyl)propanoic acid
CID 54190133
[2-(12-Cyclohexyldodecanoyloxy)-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]sulfanylpropyl] 12-cyclohexyldodecanoate
CID 54478536
2-[2-[3-[(3S)-3,5-ditert-butyl-4-hydroxycyclohexyl]propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
CID 71161855
2-[2-[3-(3,5-Ditert-butyl-4-hydroxycyclohexyl)propanoyloxy]ethylsulfanyl]ethyl 3-(3,5-ditert-butyl-4-hydroxycyclohexyl)propanoate
CID 78017859
9-Hydroxy-16-(7-hydroxy-5,5-dimethylheptyl)sulfanyl-2-(8-hydroxy-5,5-dimethyloctyl)sulfanyl-4,4,12,12-tetramethylhexadecanoic acid
CID 88005435
(1-Dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate;2-(dodecylsulfanylmethyl)tridecan-1-ol
CID 88337275
3-(2-Carboxyethylsulfanyl)-3,3-dicyclohexylpropanoic acid;3-(2-carboxyethylsulfanyl)-3-octadecylhenicosanoic acid
CID 88598343
(2-Acetyloxy-3-propan-2-ylsulfanylpropyl) 5-(2,3-dihydroxypropylsulfanyl)-4,6-dimethylheptanoate
CID 91110428

Frequently Asked Questions

What is the IUPAC name of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The IUPAC name of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate (CID 171811949) is 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate.
What is the SMILES notation for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The canonical SMILES for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate is CCCCCCC(CSCCCCCC(O)CCCCCSCC(CCCCCC)OC(=O)CCC1CCCCC1)OC(=O)CCC1CCCCC1.
What is the InChIKey of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
The InChIKey is MTIRHYRMJKJPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84O5S2/c1-3-5-7-19-29-42(49-44(47)33-31-39-23-13-9-14-24-39)37-51-35-21-11-17-27-41(46)28-18-12-22-36-52-38-43(30-20-8-6-4-2)50-45(48)34-32-40-25-15-10-16-26-40/h39-43,46H,3-38H2,1-2H3.
What are the key properties of 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate?
1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate has a molecular weight of 769.30 g/mol, XLogP of 13.42, 34 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[2-(3-cyclohexylpropanoyloxy)octylsulfanyl]-6-hydroxyundecyl]sulfanyloctan-2-yl 3-cyclohexylpropanoate is sourced from PubChem (CID 171811949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).