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

C19H38O3S2 — CID 11132638

IUPACmethyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate
SMILESCCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC
InChIInChI=1S/C19H38O3S2/c1-6-7-8-9-10-11-14-17(23-4)18(24-5)15-12-13-16(21-2)19(20)22-3/h16-18H,6-15H2,1-5H3
InChIKeyXEONIBLRBQYSIW-UHFFFAOYSA-N
MW378.64 g/mol
LogP5.56
Rot. Bonds16

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

methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate (PubChem CID 11132638) has the molecular formula C19H38O3S2 and a molecular weight of 378.64 g/mol. Its IUPAC name is methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate
PubChem CID11132638
Molecular FormulaC19H38O3S2
Molecular Weight378.64 g/mol
Exact Mass378.23
IUPAC Namemethyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate
SMILESCCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC
InChIInChI=1S/C19H38O3S2/c1-6-7-8-9-10-11-14-17(23-4)18(24-5)15-12-13-16(21-2)19(20)22-3/h16-18H,6-15H2,1-5H3
InChIKeyXEONIBLRBQYSIW-UHFFFAOYSA-N
XLogP5.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 55.56
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)pentadecanoate?
The IUPAC name of methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate (CID 11132638) is methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate.
What is the SMILES notation for methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate?
The canonical SMILES for methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate is CCCCCCCCC(SC)C(CCCC(OC)C(=O)OC)SC.
What is the InChIKey of methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate?
The InChIKey is XEONIBLRBQYSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3S2/c1-6-7-8-9-10-11-14-17(23-4)18(24-5)15-12-13-16(21-2)19(20)22-3/h16-18H,6-15H2,1-5H3.
What are the key properties of methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate?
methyl 2-methoxy-6,7-bis(methylsulfanyl)pentadecanoate has a molecular weight of 378.64 g/mol, XLogP of 5.56, 16 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)pentadecanoate is sourced from PubChem (CID 11132638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).