methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate

C20H40O2S — CID 21279162

IUPACmethyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
SMILESCOC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SC
InChIInChI=1S/C20H40O2S/c1-17(2)13-9-7-11-15-20(23-6,19(21)22-5)16-12-8-10-14-18(3)4/h17-18H,7-16H2,1-6H3
InChIKeyWJBBEKBOINSDAA-UHFFFAOYSA-N
MW344.61 g/mol
LogP6.47
Rot. Bonds14

About methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate

methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate (PubChem CID 21279162) has the molecular formula C20H40O2S and a molecular weight of 344.61 g/mol. Its IUPAC name is methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate.

Molecular Properties

Compound Namemethyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
PubChem CID21279162
Molecular FormulaC20H40O2S
Molecular Weight344.61 g/mol
Exact Mass344.27
IUPAC Namemethyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate
SMILESCOC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SC
InChIInChI=1S/C20H40O2S/c1-17(2)13-9-7-11-15-20(23-6,19(21)22-5)16-12-8-10-14-18(3)4/h17-18H,7-16H2,1-6H3
InChIKeyWJBBEKBOINSDAA-UHFFFAOYSA-N
XLogP6.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.61
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(3-methylbutyl)-2-(4-methylpentyl)propanedioate
CID 139692191
dimethyl 2-(4-methylpentyl)-2-(2-methylpropyl)propanedioate
CID 139692173
methyl 2-(aminomethyl)-2,6-dimethylheptanoate
CID 106487907
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
methyl 21-methyldocosanoate
CID 14178788
N-methoxy-7-methyloctanamide
CID 174552254
methyl 2-methoxy-13-methyl-6,7-bis(methylsulfanyl)tetradecanoate
CID 10992502
1-(2,13-dimethyltetradecan-2-yloxy)-2-methylpropan-2-ol
CID 146553974
8-methyl-2,2-di(propan-2-yloxy)nonanoic acid
CID 151292134
2,2-bis(methoxycarbonyl)-12-methyltridecanedioic acid
CID 150914134
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate?
The IUPAC name of methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate (CID 21279162) is methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate.
What is the SMILES notation for methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate?
The canonical SMILES for methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate is COC(=O)C(CCCCCC(C)C)(CCCCCC(C)C)SC.
What is the InChIKey of methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate?
The InChIKey is WJBBEKBOINSDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2S/c1-17(2)13-9-7-11-15-20(23-6,19(21)22-5)16-12-8-10-14-18(3)4/h17-18H,7-16H2,1-6H3.
What are the key properties of methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate?
methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate has a molecular weight of 344.61 g/mol, XLogP of 6.47, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-2-(6-methylheptyl)-2-methylsulfanylnonanoate is sourced from PubChem (CID 21279162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).