tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate

C24H48O4S2 — CID 161289680

IUPACtetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCSC)C(O)C(O)CCSC
InChIInChI=1S/C24H48O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)21(16-19-29-2)23(26)22(25)17-20-30-3/h21-23,25-26H,4-20H2,1-3H3
InChIKeyVGENBRRNBCOKFQ-UHFFFAOYSA-N
MW464.78 g/mol
LogP6.07
Rot. Bonds22

About tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate

tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate (PubChem CID 161289680) has the molecular formula C24H48O4S2 and a molecular weight of 464.78 g/mol. Its IUPAC name is tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate.

Molecular Properties

Compound Nametetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate
PubChem CID161289680
Molecular FormulaC24H48O4S2
Molecular Weight464.78 g/mol
Exact Mass464.30
IUPAC Nametetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate
SMILESCCCCCCCCCCCCCCOC(=O)C(CCSC)C(O)C(O)CCSC
InChIInChI=1S/C24H48O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)21(16-19-29-2)23(26)22(25)17-20-30-3/h21-23,25-26H,4-20H2,1-3H3
InChIKeyVGENBRRNBCOKFQ-UHFFFAOYSA-N
XLogP6.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.78
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4'-Methylthio)butylmalic acid
CID 44237165
3-(7'-Methylthio)heptylmalic acid
CID 44237173
3-(5'-Methylthio)pentylmalic acid
CID 44237179
3-(6'-Methylthio)hexylmalic acid
CID 44237340
3-(7'-Methylthio)heptylmalate
CID 44237172
3-(5'-Methylthio)pentylmalate
CID 44237178
3-[(6'-Methylthio)hexyl]malate
CID 44237339
2-Dimethylsulfonio-3,4-dihydroxy-2-(oxolan-2-yl)butanoate
CID 87691602
[3-Dodecylsulfanyl-5-(dodecylsulfanylmethyl)-1,4-dihydroxyhexadecan-2-yl] decanoate
CID 88337276
3-[1-(1,2,3-Trihydroxypropylsulfanyl)ethyl]tridecanoic acid
CID 88468859
3-[1-(1,2,3-Trihydroxypropylsulfanyl)ethyl]heptadecanoic acid
CID 88469054
2-Hydroxy-5-methylsulfinyl-2-(2-methylsulfinylethyl)-3-tetradecoxycarbonylpentanoic acid
CID 89676372

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate?
The IUPAC name of tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate (CID 161289680) is tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate.
What is the SMILES notation for tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate?
The canonical SMILES for tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate is CCCCCCCCCCCCCCOC(=O)C(CCSC)C(O)C(O)CCSC.
What is the InChIKey of tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate?
The InChIKey is VGENBRRNBCOKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O4S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-28-24(27)21(16-19-29-2)23(26)22(25)17-20-30-3/h21-23,25-26H,4-20H2,1-3H3.
What are the key properties of tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate?
tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate has a molecular weight of 464.78 g/mol, XLogP of 6.07, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3,4-dihydroxy-6-methylsulfanyl-2-(2-methylsulfanylethyl)hexanoate is sourced from PubChem (CID 161289680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).