methyl (2S)-2,13-dimethyltetradecanoate

C17H34O2 — CID 169492700

IUPACmethyl (2S)-2,13-dimethyltetradecanoate
SMILESCOC(=O)[C@@H](C)CCCCCCCCCCC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1
InChIKeySJXASLRQFJXDSG-INIZCTEOSA-N
MW270.46 g/mol
LogP5.35
Rot. Bonds12

About methyl (2S)-2,13-dimethyltetradecanoate

methyl (2S)-2,13-dimethyltetradecanoate (PubChem CID 169492700) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is methyl (2S)-2,13-dimethyltetradecanoate.

Molecular Properties

Compound Namemethyl (2S)-2,13-dimethyltetradecanoate
PubChem CID169492700
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namemethyl (2S)-2,13-dimethyltetradecanoate
SMILESCOC(=O)[C@@H](C)CCCCCCCCCCC(C)C
InChIInChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1
InChIKeySJXASLRQFJXDSG-INIZCTEOSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2,6-dimethylheptanoate
CID 54536148
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
dimethyl 2-methylnonanedioate
CID 560319
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl 2-methyl-3-(5-methylhexylamino)propanoate
CID 115325726
methyl (2R)-2-methylnon-8-enoate
CID 58289580
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 2-methyldodecanoate;methyl tridecanoate
CID 175026615

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2,13-dimethyltetradecanoate?
The IUPAC name of methyl (2S)-2,13-dimethyltetradecanoate (CID 169492700) is methyl (2S)-2,13-dimethyltetradecanoate.
What is the SMILES notation for methyl (2S)-2,13-dimethyltetradecanoate?
The canonical SMILES for methyl (2S)-2,13-dimethyltetradecanoate is COC(=O)[C@@H](C)CCCCCCCCCCC(C)C.
What is the InChIKey of methyl (2S)-2,13-dimethyltetradecanoate?
The InChIKey is SJXASLRQFJXDSG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34O2/c1-15(2)13-11-9-7-5-6-8-10-12-14-16(3)17(18)19-4/h15-16H,5-14H2,1-4H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2,13-dimethyltetradecanoate?
methyl (2S)-2,13-dimethyltetradecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2,13-dimethyltetradecanoate is sourced from PubChem (CID 169492700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).