2-ethoxycarbonyl-3-methylpentanoic acid

C9H16O4 — CID 53414267

IUPAC2-ethoxycarbonyl-3-methylpentanoic acid
SMILESCCOC(=O)C(C(=O)O)C(C)CC
InChIInChI=1S/C9H16O4/c1-4-6(3)7(8(10)11)9(12)13-5-2/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyCAWHTXRMZAAAHJ-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.30
Rot. Bonds5

About 2-ethoxycarbonyl-3-methylpentanoic acid

2-ethoxycarbonyl-3-methylpentanoic acid (PubChem CID 53414267) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-methylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-methylpentanoic acid
PubChem CID53414267
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2-ethoxycarbonyl-3-methylpentanoic acid
SMILESCCOC(=O)C(C(=O)O)C(C)CC
InChIInChI=1S/C9H16O4/c1-4-6(3)7(8(10)11)9(12)13-5-2/h6-7H,4-5H2,1-3H3,(H,10,11)
InChIKeyCAWHTXRMZAAAHJ-UHFFFAOYSA-N
XLogP1.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
triethyl butane-1,1,2-tricarboxylate
CID 21331229
(2R)-2-amino-4-ethoxy-3-ethoxycarbonyl-4-oxobutanoic acid
CID 101193624
2-butan-2-yl-3-oxopentanoic acid
CID 162254851
ethyl 2,3-dimethylpentanoate
CID 55255239
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903
(3R)-4-ethoxy-2,3-dimethyl-4-oxobutanoic acid
CID 150582435
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
diethyl 2-ethyl-3-methylpentanedioate
CID 13403909
ethyl 3-amino-2-ethylbutanoate
CID 123616344
ethyl (3R)-2-amino-3-methylpentanoate;hydrochloride
CID 169227139
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-methylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-3-methylpentanoic acid (CID 53414267) is 2-ethoxycarbonyl-3-methylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-3-methylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-3-methylpentanoic acid is CCOC(=O)C(C(=O)O)C(C)CC.
What is the InChIKey of 2-ethoxycarbonyl-3-methylpentanoic acid?
The InChIKey is CAWHTXRMZAAAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-6(3)7(8(10)11)9(12)13-5-2/h6-7H,4-5H2,1-3H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-3-methylpentanoic acid?
2-ethoxycarbonyl-3-methylpentanoic acid has a molecular weight of 188.22 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-methylpentanoic acid is sourced from PubChem (CID 53414267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).