methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate

C20H40O3S2 — CID 605664

IUPACmethyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate
SMILESCCCCCCCCCCC(SC)C(CCC(OC)C(=O)OC)SC
InChIInChI=1S/C20H40O3S2/c1-6-7-8-9-10-11-12-13-14-18(24-4)19(25-5)16-15-17(22-2)20(21)23-3/h17-19H,6-16H2,1-5H3
InChIKeyYZZBUIPLVZDXFE-UHFFFAOYSA-N
MW392.67 g/mol
LogP5.95
Rot. Bonds17

About methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate

methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate (PubChem CID 605664) has the molecular formula C20H40O3S2 and a molecular weight of 392.67 g/mol. Its IUPAC name is methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate
PubChem CID605664
Molecular FormulaC20H40O3S2
Molecular Weight392.67 g/mol
Exact Mass392.24
IUPAC Namemethyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate
SMILESCCCCCCCCCCC(SC)C(CCC(OC)C(=O)OC)SC
InChIInChI=1S/C20H40O3S2/c1-6-7-8-9-10-11-12-13-14-18(24-4)19(25-5)16-15-17(22-2)20(21)23-3/h17-19H,6-16H2,1-5H3
InChIKeyYZZBUIPLVZDXFE-UHFFFAOYSA-N
XLogP5.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 612462
CID 612462
CID 612361
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CID 630112
CID 630112
CID 14029815
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CID 129854609
CID 129854609
CID 14513465
CID 14513465
CID 129689646
CID 129689646
CID 129724192
CID 129724192
CID 129724921
CID 129724921
CID 129724927
CID 129724927
CID 129728195
CID 129728195
CID 129853964
CID 129853964

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate?
The IUPAC name of methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate (CID 605664) is methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate.
What is the SMILES notation for methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate?
The canonical SMILES for methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate is CCCCCCCCCCC(SC)C(CCC(OC)C(=O)OC)SC.
What is the InChIKey of methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate?
The InChIKey is YZZBUIPLVZDXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3S2/c1-6-7-8-9-10-11-12-13-14-18(24-4)19(25-5)16-15-17(22-2)20(21)23-3/h17-19H,6-16H2,1-5H3.
What are the key properties of methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate?
methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate has a molecular weight of 392.67 g/mol, XLogP of 5.95, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5,6-bis(methylsulfanyl)hexadecanoate is sourced from PubChem (CID 605664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).