methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate

C20H40O3S2 — CID 609495

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

About methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate

methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate (PubChem CID 609495) has the molecular formula C20H40O3S2 and a molecular weight of 392.67 g/mol. Its IUPAC name is methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate
PubChem CID609495
Molecular FormulaC20H40O3S2
Molecular Weight392.67 g/mol
Exact Mass392.24
IUPAC Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate
SMILESCCCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC
InChIInChI=1S/C20H40O3S2/c1-6-7-8-9-10-11-12-15-18(24-4)19(25-5)16-13-14-17(22-2)20(21)23-3/h17-19H,6-16H2,1-5H3
InChIKeyMJIJZSQJQUVCMF-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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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate?
The IUPAC name of methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate (CID 609495) is methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate.
What is the SMILES notation for methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate?
The canonical SMILES for methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate is CCCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC.
What is the InChIKey of methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate?
The InChIKey is MJIJZSQJQUVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O3S2/c1-6-7-8-9-10-11-12-15-18(24-4)19(25-5)16-13-14-17(22-2)20(21)23-3/h17-19H,6-16H2,1-5H3.
What are the key properties of methyl 2-methoxy-6,7-bis(methylsulfanyl)hexadecanoate?
methyl 2-methoxy-6,7-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-6,7-bis(methylsulfanyl)hexadecanoate is sourced from PubChem (CID 609495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).