methyl 5,5-dimethylundecanoate

C14H28O2 — CID 138647692

IUPACmethyl 5,5-dimethylundecanoate
SMILESCCCCCCC(C)(C)CCCC(=O)OC
InChIInChI=1S/C14H28O2/c1-5-6-7-8-11-14(2,3)12-9-10-13(15)16-4/h5-12H2,1-4H3
InChIKeyICNJSKASVAGHAC-UHFFFAOYSA-N
MW228.38 g/mol
LogP4.33
Rot. Bonds9

About methyl 5,5-dimethylundecanoate

methyl 5,5-dimethylundecanoate (PubChem CID 138647692) has the molecular formula C14H28O2 and a molecular weight of 228.38 g/mol. Its IUPAC name is methyl 5,5-dimethylundecanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethylundecanoate
PubChem CID138647692
Molecular FormulaC14H28O2
Molecular Weight228.38 g/mol
Exact Mass228.21
IUPAC Namemethyl 5,5-dimethylundecanoate
SMILESCCCCCCC(C)(C)CCCC(=O)OC
InChIInChI=1S/C14H28O2/c1-5-6-7-8-11-14(2,3)12-9-10-13(15)16-4/h5-12H2,1-4H3
InChIKeyICNJSKASVAGHAC-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 54.33
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 3,3-dimethylhenicosanoate
CID 575395
methyl heptanoate
CID 7826
methyl heptadecanoate
CID 15609
methyl tetradecanoate
CID 89052795
methyl octadecanoate;methyl octanoate
CID 157178883
azane;methyl 5,5-dimethylheptanoate
CID 174428113
methyl 5,5-dimethyl-9-oxodecanoate
CID 549826
methyl heptanoate;dihydrochloride
CID 140971064
methyl nonanoate;hydrochloride
CID 141151355
CID 159528754
CID 159528754
methanol;methyl decanoate
CID 174459243
dimethyl 5,5,14,14-tetramethyl-8,11-dioxooctadecanedioate
CID 89313630

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethylundecanoate?
The IUPAC name of methyl 5,5-dimethylundecanoate (CID 138647692) is methyl 5,5-dimethylundecanoate.
What is the SMILES notation for methyl 5,5-dimethylundecanoate?
The canonical SMILES for methyl 5,5-dimethylundecanoate is CCCCCCC(C)(C)CCCC(=O)OC.
What is the InChIKey of methyl 5,5-dimethylundecanoate?
The InChIKey is ICNJSKASVAGHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2/c1-5-6-7-8-11-14(2,3)12-9-10-13(15)16-4/h5-12H2,1-4H3.
What are the key properties of methyl 5,5-dimethylundecanoate?
methyl 5,5-dimethylundecanoate has a molecular weight of 228.38 g/mol, XLogP of 4.33, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethylundecanoate is sourced from PubChem (CID 138647692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).