methyl 4,11-dimethyldodecanoate

C15H30O2 — CID 139586473

IUPACmethyl 4,11-dimethyldodecanoate
SMILESCOC(=O)CCC(C)CCCCCCC(C)C
InChIInChI=1S/C15H30O2/c1-13(2)9-7-5-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3
InChIKeyDIVXMFVEJNTQPR-UHFFFAOYSA-N
MW242.40 g/mol
LogP4.57
Rot. Bonds10

About methyl 4,11-dimethyldodecanoate

methyl 4,11-dimethyldodecanoate (PubChem CID 139586473) has the molecular formula C15H30O2 and a molecular weight of 242.40 g/mol. Its IUPAC name is methyl 4,11-dimethyldodecanoate.

Molecular Properties

Compound Namemethyl 4,11-dimethyldodecanoate
PubChem CID139586473
Molecular FormulaC15H30O2
Molecular Weight242.40 g/mol
Exact Mass242.22
IUPAC Namemethyl 4,11-dimethyldodecanoate
SMILESCOC(=O)CCC(C)CCCCCCC(C)C
InChIInChI=1S/C15H30O2/c1-13(2)9-7-5-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3
InChIKeyDIVXMFVEJNTQPR-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.40
LogP ≤ 54.57
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 (4S)-4,13-dimethyltetradecanoate
CID 169491618
dimethyl 4,9-dimethyldodecanedioate
CID 102494316
dimethyl 4-methyltetradecanedioate
CID 87116988
methyl 21-methyldocosanoate
CID 14178788
dimethyl 4-methylheptanedioate
CID 521222
azane;methyl 4-methylhexadecanoate
CID 174610409
methyl 10,15-dimethylheptadecanoate
CID 162457552
methyl 17-methyltetracosanoate
CID 91697154
methyl 7-methyldodecanoate
CID 162457531
bis(5-methylhexyl) 4-methylicosanedioate
CID 87117608
bis(5-methylhexyl) 4-methylpentadecanedioate
CID 87116490
methyl 9,13-dimethylpentadecanoate
CID 162457550

Frequently Asked Questions

What is the IUPAC name of methyl 4,11-dimethyldodecanoate?
The IUPAC name of methyl 4,11-dimethyldodecanoate (CID 139586473) is methyl 4,11-dimethyldodecanoate.
What is the SMILES notation for methyl 4,11-dimethyldodecanoate?
The canonical SMILES for methyl 4,11-dimethyldodecanoate is COC(=O)CCC(C)CCCCCCC(C)C.
What is the InChIKey of methyl 4,11-dimethyldodecanoate?
The InChIKey is DIVXMFVEJNTQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O2/c1-13(2)9-7-5-6-8-10-14(3)11-12-15(16)17-4/h13-14H,5-12H2,1-4H3.
What are the key properties of methyl 4,11-dimethyldodecanoate?
methyl 4,11-dimethyldodecanoate has a molecular weight of 242.40 g/mol, XLogP of 4.57, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,11-dimethyldodecanoate is sourced from PubChem (CID 139586473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).