methyl 5-ethoxy-2-methylpentanoate

C9H18O3 — CID 123669552

IUPACmethyl 5-ethoxy-2-methylpentanoate
SMILESCCOCCCC(C)C(=O)OC
InChIInChI=1S/C9H18O3/c1-4-12-7-5-6-8(2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyHNGLGTKKGXWVQM-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.61
Rot. Bonds6

About methyl 5-ethoxy-2-methylpentanoate

methyl 5-ethoxy-2-methylpentanoate (PubChem CID 123669552) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is methyl 5-ethoxy-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 5-ethoxy-2-methylpentanoate
PubChem CID123669552
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namemethyl 5-ethoxy-2-methylpentanoate
SMILESCCOCCCC(C)C(=O)OC
InChIInChI=1S/C9H18O3/c1-4-12-7-5-6-8(2)9(10)11-3/h8H,4-7H2,1-3H3
InChIKeyHNGLGTKKGXWVQM-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-methoxycarbonylpentanoic acid
CID 103973323
methyl 3-(3-ethoxypropylsulfanyl)-2-methylpropanoate
CID 65419600
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2S)-2-methylnonanoate
CID 12525304
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
methyl (2S)-2,6-dimethylheptanoate
CID 54536148
6-ethoxy-2-methylhexanoic acid
CID 21074373
methyl (2S)-2,13-dimethyltetradecanoate
CID 169492700
N-(5-ethoxypentan-2-yl)acetamide
CID 89138295
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
methyl 2,6,10-trimethyltridecanoate
CID 560276

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethoxy-2-methylpentanoate?
The IUPAC name of methyl 5-ethoxy-2-methylpentanoate (CID 123669552) is methyl 5-ethoxy-2-methylpentanoate.
What is the SMILES notation for methyl 5-ethoxy-2-methylpentanoate?
The canonical SMILES for methyl 5-ethoxy-2-methylpentanoate is CCOCCCC(C)C(=O)OC.
What is the InChIKey of methyl 5-ethoxy-2-methylpentanoate?
The InChIKey is HNGLGTKKGXWVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-12-7-5-6-8(2)9(10)11-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 5-ethoxy-2-methylpentanoate?
methyl 5-ethoxy-2-methylpentanoate has a molecular weight of 174.24 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethoxy-2-methylpentanoate is sourced from PubChem (CID 123669552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).