methyl 2,2,3,3,4-pentamethylundecanoate

C17H34O2 — CID 129069590

IUPACmethyl 2,2,3,3,4-pentamethylundecanoate
SMILESCCCCCCCC(C)C(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H34O2/c1-8-9-10-11-12-13-14(2)16(3,4)17(5,6)15(18)19-7/h14H,8-13H2,1-7H3
InChIKeyQUQGTDSMUWEABV-UHFFFAOYSA-N
MW270.46 g/mol
LogP5.21
Rot. Bonds9

About methyl 2,2,3,3,4-pentamethylundecanoate

methyl 2,2,3,3,4-pentamethylundecanoate (PubChem CID 129069590) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is methyl 2,2,3,3,4-pentamethylundecanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3,4-pentamethylundecanoate
PubChem CID129069590
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Namemethyl 2,2,3,3,4-pentamethylundecanoate
SMILESCCCCCCCC(C)C(C)(C)C(C)(C)C(=O)OC
InChIInChI=1S/C17H34O2/c1-8-9-10-11-12-13-14(2)16(3,4)17(5,6)15(18)19-7/h14H,8-13H2,1-7H3
InChIKeyQUQGTDSMUWEABV-UHFFFAOYSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.21
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 2,2,3-trimethylhexadecanoate
CID 87793421
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl 2-hydroxy-3-methyl-2-propan-2-yloctanoate
CID 80558570
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
CID 79623539
dimethyl 2,2,3-trimethyldecanedioate
CID 146264674
2-methoxy-2,3-dimethylundecane
CID 150941081
methyl 2-undecyltridecanoate
CID 176610383
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2R)-2-methyltetradecanoate
CID 163045577

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3,4-pentamethylundecanoate?
The IUPAC name of methyl 2,2,3,3,4-pentamethylundecanoate (CID 129069590) is methyl 2,2,3,3,4-pentamethylundecanoate.
What is the SMILES notation for methyl 2,2,3,3,4-pentamethylundecanoate?
The canonical SMILES for methyl 2,2,3,3,4-pentamethylundecanoate is CCCCCCCC(C)C(C)(C)C(C)(C)C(=O)OC.
What is the InChIKey of methyl 2,2,3,3,4-pentamethylundecanoate?
The InChIKey is QUQGTDSMUWEABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2/c1-8-9-10-11-12-13-14(2)16(3,4)17(5,6)15(18)19-7/h14H,8-13H2,1-7H3.
What are the key properties of methyl 2,2,3,3,4-pentamethylundecanoate?
methyl 2,2,3,3,4-pentamethylundecanoate has a molecular weight of 270.46 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3,4-pentamethylundecanoate is sourced from PubChem (CID 129069590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).