methyl 3-(3-hydroxydodecylsulfanyl)propanoate

C16H32O3S — CID 156806439

IUPACmethyl 3-(3-hydroxydodecylsulfanyl)propanoate
SMILESCCCCCCCCCC(O)CCSCCC(=O)OC
InChIInChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-15(17)11-13-20-14-12-16(18)19-2/h15,17H,3-14H2,1-2H3
InChIKeyXMAVTXSPCBZQSW-UHFFFAOYSA-N
MW304.50 g/mol
LogP4.17
Rot. Bonds14

About methyl 3-(3-hydroxydodecylsulfanyl)propanoate

methyl 3-(3-hydroxydodecylsulfanyl)propanoate (PubChem CID 156806439) has the molecular formula C16H32O3S and a molecular weight of 304.50 g/mol. Its IUPAC name is methyl 3-(3-hydroxydodecylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxydodecylsulfanyl)propanoate
PubChem CID156806439
Molecular FormulaC16H32O3S
Molecular Weight304.50 g/mol
Exact Mass304.21
IUPAC Namemethyl 3-(3-hydroxydodecylsulfanyl)propanoate
SMILESCCCCCCCCCC(O)CCSCCC(=O)OC
InChIInChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-15(17)11-13-20-14-12-16(18)19-2/h15,17H,3-14H2,1-2H3
InChIKeyXMAVTXSPCBZQSW-UHFFFAOYSA-N
XLogP4.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxyoctadecanoate
CID 559005
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl 8-hydroxyhexadecanoate
CID 11323641
methyl 9-hydroxyoctadecanoate
CID 593159
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl (12S,15S)-12,15-dihydroxydocosanoate
CID 10475282
methyl 3-octadecylsulfanylpropanoate
CID 13036424
(18-methoxy-18-oxooctadecan-7-yl) 12-hydroxyoctadecanoate
CID 88854004
methyl 10-hydroxy-12-oxooctadecanoate
CID 101174504
methyl (12R,13S)-12,13-dihydroxyoctadecanoate
CID 101047817
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970
methyl (12R)-9,10,12-trihydroxyoctadecanoate
CID 164820863

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxydodecylsulfanyl)propanoate?
The IUPAC name of methyl 3-(3-hydroxydodecylsulfanyl)propanoate (CID 156806439) is methyl 3-(3-hydroxydodecylsulfanyl)propanoate.
What is the SMILES notation for methyl 3-(3-hydroxydodecylsulfanyl)propanoate?
The canonical SMILES for methyl 3-(3-hydroxydodecylsulfanyl)propanoate is CCCCCCCCCC(O)CCSCCC(=O)OC.
What is the InChIKey of methyl 3-(3-hydroxydodecylsulfanyl)propanoate?
The InChIKey is XMAVTXSPCBZQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O3S/c1-3-4-5-6-7-8-9-10-15(17)11-13-20-14-12-16(18)19-2/h15,17H,3-14H2,1-2H3.
What are the key properties of methyl 3-(3-hydroxydodecylsulfanyl)propanoate?
methyl 3-(3-hydroxydodecylsulfanyl)propanoate has a molecular weight of 304.50 g/mol, XLogP of 4.17, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxydodecylsulfanyl)propanoate is sourced from PubChem (CID 156806439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).