methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate

C15H30O3 — CID 118887825

IUPACmethyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate
SMILESCOCCC(CCCCC(=O)OC)CC(C)(C)C
InChIInChI=1S/C15H30O3/c1-15(2,3)12-13(10-11-17-4)8-6-7-9-14(16)18-5/h13H,6-12H2,1-5H3
InChIKeyPODLPEFAXUKJQL-UHFFFAOYSA-N
MW258.40 g/mol
LogP3.81
Rot. Bonds9

About methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate

methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate (PubChem CID 118887825) has the molecular formula C15H30O3 and a molecular weight of 258.40 g/mol. Its IUPAC name is methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate.

Molecular Properties

Compound Namemethyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate
PubChem CID118887825
Molecular FormulaC15H30O3
Molecular Weight258.40 g/mol
Exact Mass258.22
IUPAC Namemethyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate
SMILESCOCCC(CCCCC(=O)OC)CC(C)(C)C
InChIInChI=1S/C15H30O3/c1-15(2,3)12-13(10-11-17-4)8-6-7-9-14(16)18-5/h13H,6-12H2,1-5H3
InChIKeyPODLPEFAXUKJQL-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.40
LogP ≤ 53.81
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

methyl (5S)-5-(2-hydroxyethyl)-7,7-dimethyloctanoate
CID 118887519
methyl (6R)-6-(hydroxymethyl)-9,9-dimethyldecanoate
CID 118887574
dimethyl hexanedioate;stannane
CID 173290076
methyl 18-propylhenicosanoate
CID 546011
methyl 4-methoxybutanoate
CID 542317
methyl (6S)-6-ethyl-8-hydroxyoctanoate
CID 118889774
methyl 13-hydroxy-14-methoxytetradecanoate
CID 154249290
methyl 6,6-dimethylheptanoate
CID 20777196
trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
1-O-hexyl 7-O-[3-(2-methoxyethyl)nonyl] heptanedioate
CID 91729098
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
methyl 21-methyldocosanoate
CID 14178788

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate?
The IUPAC name of methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate (CID 118887825) is methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate.
What is the SMILES notation for methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate?
The canonical SMILES for methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate is COCCC(CCCCC(=O)OC)CC(C)(C)C.
What is the InChIKey of methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate?
The InChIKey is PODLPEFAXUKJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O3/c1-15(2,3)12-13(10-11-17-4)8-6-7-9-14(16)18-5/h13H,6-12H2,1-5H3.
What are the key properties of methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate?
methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate has a molecular weight of 258.40 g/mol, XLogP of 3.81, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-(2-methoxyethyl)-8,8-dimethylnonanoate is sourced from PubChem (CID 118887825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).