[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate

C27H50O7S — CID 58455698

IUPAC[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)CC
InChIInChI=1S/C27H50O7S/c1-5-7-8-9-10-11-12-13-14-15-17-32-27(31)23(4)21-35-18-16-25(29)33-19-24(28)20-34-26(30)22(3)6-2/h22-24,28H,5-21H2,1-4H3
InChIKeyDCXSVWRVVYBSCI-UHFFFAOYSA-N
MW518.76 g/mol
LogP5.70
Rot. Bonds23

About [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate

[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate (PubChem CID 58455698) has the molecular formula C27H50O7S and a molecular weight of 518.76 g/mol. Its IUPAC name is [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate.

Molecular Properties

Compound Name[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate
PubChem CID58455698
Molecular FormulaC27H50O7S
Molecular Weight518.76 g/mol
Exact Mass518.33
IUPAC Name[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)CC
InChIInChI=1S/C27H50O7S/c1-5-7-8-9-10-11-12-13-14-15-17-32-27(31)23(4)21-35-18-16-25(29)33-19-24(28)20-34-26(30)22(3)6-2/h22-24,28H,5-21H2,1-4H3
InChIKeyDCXSVWRVVYBSCI-UHFFFAOYSA-N
XLogP5.70
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-(2,2-Dimethylbutanoyloxy)-2-hydroxypropoxy]-2-oxoethyl]sulfanyl-2-methylpropanoic acid;3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl 2,2-dimethylbutanoate
CID 159520766
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluorodecyl 3-[2-(2-hydroxypropoxy)-2-oxoethyl]sulfanyl-2-methylpropanoate
CID 89022116
6,7-Bis(palmitoyloxy)-2-methyl-4-thiaheptanoic acid
CID 10532476
[(2S)-1-decanoylsulfanyl-3-hydroxypropan-2-yl] decanoate
CID 13005872
2-(2-Hydroxyethylsulfanylmethyl)-1,4-dioxacyclotetracosane-5,24-dione
CID 18800964
12-(2-Methyl-5,11-dioxo-1,4-dioxa-8-thiacycloundec-6-yl)dodecanoic acid
CID 20547392
Methyl 2-[1-[2-(2-hydroxyethoxy)ethylsulfanyl]-3-octadecoxypropan-2-yl]oxyacetate
CID 53868229
Dodecyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 53980881
3-[3-(1-Dodecanoyloxy-3-hydroxypropan-2-yl)oxy-3-oxopropyl]sulfanylpropanoic acid
CID 54548485
2,3-Dihydroxypropyl 3-(4-butyloctylsulfanyl)propanoate
CID 57044535
(1-Dodecylsulfanyl-3-hydroxypropan-2-yl) decanoate
CID 57307219
[3-[3-(3-Butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 58455683

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate?
The IUPAC name of [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate (CID 58455698) is [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate.
What is the SMILES notation for [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate?
The canonical SMILES for [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate is CCCCCCCCCCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)CC.
What is the InChIKey of [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate?
The InChIKey is DCXSVWRVVYBSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7S/c1-5-7-8-9-10-11-12-13-14-15-17-32-27(31)23(4)21-35-18-16-25(29)33-19-24(28)20-34-26(30)22(3)6-2/h22-24,28H,5-21H2,1-4H3.
What are the key properties of [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate?
[3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate has a molecular weight of 518.76 g/mol, XLogP of 5.70, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-dodecoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate is sourced from PubChem (CID 58455698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).