methyl (2R,4S)-2,4-dimethylnonanoate

C12H24O2 — CID 163049093

IUPACmethyl (2R,4S)-2,4-dimethylnonanoate
SMILESCCCCC[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C12H24O2/c1-5-6-7-8-10(2)9-11(3)12(13)14-4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyRKPXEKNNZGWVDH-WDEREUQCSA-N
MW200.32 g/mol
LogP3.40
Rot. Bonds7

About methyl (2R,4S)-2,4-dimethylnonanoate

methyl (2R,4S)-2,4-dimethylnonanoate (PubChem CID 163049093) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is methyl (2R,4S)-2,4-dimethylnonanoate.

Molecular Properties

Compound Namemethyl (2R,4S)-2,4-dimethylnonanoate
PubChem CID163049093
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Namemethyl (2R,4S)-2,4-dimethylnonanoate
SMILESCCCCC[C@H](C)C[C@@H](C)C(=O)OC
InChIInChI=1S/C12H24O2/c1-5-6-7-8-10(2)9-11(3)12(13)14-4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1
InChIKeyRKPXEKNNZGWVDH-WDEREUQCSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.40
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 2,4,8-trimethylundecanoate
CID 560442
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304
butyl 2,4,6,8-tetramethyltriacontanoate
CID 90425788
methyl (2S)-6-amino-2-methylhexanoate;methyl (2S)-2-methylheptanoate
CID 161175791
2,4-dimethyltetradecanoic acid
CID 5282697
N,2,4-trimethyldodecanamide
CID 17384180
methyl 8-tert-butylperoxy-2,4-dimethyloctanoate
CID 14913982
2,4-dimethylicosanoate
CID 102514957
methyl 2,6,10-trimethyltridecanoate
CID 560276
methyl 3,5-dimethyldodecanoate
CID 56935975

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S)-2,4-dimethylnonanoate?
The IUPAC name of methyl (2R,4S)-2,4-dimethylnonanoate (CID 163049093) is methyl (2R,4S)-2,4-dimethylnonanoate.
What is the SMILES notation for methyl (2R,4S)-2,4-dimethylnonanoate?
The canonical SMILES for methyl (2R,4S)-2,4-dimethylnonanoate is CCCCC[C@H](C)C[C@@H](C)C(=O)OC.
What is the InChIKey of methyl (2R,4S)-2,4-dimethylnonanoate?
The InChIKey is RKPXEKNNZGWVDH-WDEREUQCSA-N. The full InChI is InChI=1S/C12H24O2/c1-5-6-7-8-10(2)9-11(3)12(13)14-4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of methyl (2R,4S)-2,4-dimethylnonanoate?
methyl (2R,4S)-2,4-dimethylnonanoate has a molecular weight of 200.32 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2,4-dimethylnonanoate is sourced from PubChem (CID 163049093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).