methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate

C19H38O3S2 — CID 10992502

IUPACmethyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate
SMILESCOC(=O)C(CCCC(SC)C(CCCCCC(C)C)SC)OC
InChIInChI=1S/C19H38O3S2/c1-15(2)11-8-7-9-13-17(23-5)18(24-6)14-10-12-16(21-3)19(20)22-4/h15-18H,7-14H2,1-6H3
InChIKeySVGQXWQUROQOAF-UHFFFAOYSA-N
MW378.64 g/mol
LogP5.41
Rot. Bonds15

About methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate

methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate (PubChem CID 10992502) has the molecular formula C19H38O3S2 and a molecular weight of 378.64 g/mol. Its IUPAC name is methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate.

Molecular Properties

Compound Namemethyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate
PubChem CID10992502
Molecular FormulaC19H38O3S2
Molecular Weight378.64 g/mol
Exact Mass378.23
IUPAC Namemethyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate
SMILESCOC(=O)C(CCCC(SC)C(CCCCCC(C)C)SC)OC
InChIInChI=1S/C19H38O3S2/c1-15(2)11-8-7-9-13-17(23-5)18(24-6)14-10-12-16(21-3)19(20)22-4/h15-18H,7-14H2,1-6H3
InChIKeySVGQXWQUROQOAF-UHFFFAOYSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.64
LogP ≤ 55.41
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

methyl 2-methoxyheptanoate
CID 87952097
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
3-methoxy-8-methylnonan-2-one
CID 87291086
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
dimethyl 2-methoxyhexanedioate
CID 589322
methyl (2R)-2-methoxypentanoate
CID 30403288
methyl 6-methyl-2-(3-methylbutyl)heptanoate
CID 134250687
methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
CID 21279162
methyl 9,10-bis(methylsulfanyl)octadecanoate
CID 612462
3-amino-2-methoxy-N-(6-methylheptan-2-yl)propanamide
CID 106112569
methyl 6-[bis[(2R)-2-hydroxydodecyl]amino]-2-methoxyhexanoate
CID 118548562
methyl (Z)-2-methoxytetradec-6-enoate
CID 11065524

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate?
The IUPAC name of methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate (CID 10992502) is methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate.
What is the SMILES notation for methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate?
The canonical SMILES for methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate is COC(=O)C(CCCC(SC)C(CCCCCC(C)C)SC)OC.
What is the InChIKey of methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate?
The InChIKey is SVGQXWQUROQOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O3S2/c1-15(2)11-8-7-9-13-17(23-5)18(24-6)14-10-12-16(21-3)19(20)22-4/h15-18H,7-14H2,1-6H3.
What are the key properties of methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate?
methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate has a molecular weight of 378.64 g/mol, XLogP of 5.41, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate is sourced from PubChem (CID 10992502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).