methyl 2-methyldodecanoate;methyl tridecanoate

C28H56O4 — CID 175026615

IUPACmethyl 2-methyldodecanoate;methyl tridecanoate
SMILESCCCCCCCCCCC(C)C(=O)OC.CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/2C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3;1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h13H,4-12H2,1-3H3;3-13H2,1-2H3
InChIKeyNYNPYIHAWBPKIK-UHFFFAOYSA-N
MW456.75 g/mol
LogP8.80
Rot. Bonds21

About methyl 2-methyldodecanoate;methyl tridecanoate

methyl 2-methyldodecanoate;methyl tridecanoate (PubChem CID 175026615) has the molecular formula C28H56O4 and a molecular weight of 456.75 g/mol. Its IUPAC name is methyl 2-methyldodecanoate;methyl tridecanoate.

Molecular Properties

Compound Namemethyl 2-methyldodecanoate;methyl tridecanoate
PubChem CID175026615
Molecular FormulaC28H56O4
Molecular Weight456.75 g/mol
Exact Mass456.42
IUPAC Namemethyl 2-methyldodecanoate;methyl tridecanoate
SMILESCCCCCCCCCCC(C)C(=O)OC.CCCCCCCCCCCCC(=O)OC
InChIInChI=1S/2C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3;1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h13H,4-12H2,1-3H3;3-13H2,1-2H3
InChIKeyNYNPYIHAWBPKIK-UHFFFAOYSA-N
XLogP8.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.75
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-methylnonanedioate
CID 560319
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl octanoate;2-methyloctanoic acid
CID 160970117
methyl tetracosanoate;2-methyltetracosanoic acid
CID 87375877
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
methyl (9R)-9-hydroxydocosanoate
CID 134814034
methyl (11S)-11-hydroxyhexadecanoate
CID 10493478
methyl 8-hydroxyhexadecanoate
CID 11323641

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyldodecanoate;methyl tridecanoate?
The IUPAC name of methyl 2-methyldodecanoate;methyl tridecanoate (CID 175026615) is methyl 2-methyldodecanoate;methyl tridecanoate.
What is the SMILES notation for methyl 2-methyldodecanoate;methyl tridecanoate?
The canonical SMILES for methyl 2-methyldodecanoate;methyl tridecanoate is CCCCCCCCCCC(C)C(=O)OC.CCCCCCCCCCCCC(=O)OC.
What is the InChIKey of methyl 2-methyldodecanoate;methyl tridecanoate?
The InChIKey is NYNPYIHAWBPKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H28O2/c1-4-5-6-7-8-9-10-11-12-13(2)14(15)16-3;1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h13H,4-12H2,1-3H3;3-13H2,1-2H3.
What are the key properties of methyl 2-methyldodecanoate;methyl tridecanoate?
methyl 2-methyldodecanoate;methyl tridecanoate has a molecular weight of 456.75 g/mol, XLogP of 8.80, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyldodecanoate;methyl tridecanoate is sourced from PubChem (CID 175026615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).