2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid

C13H24O5 — CID 113383104

IUPAC2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(C)OC)C(=O)O
InChIInChI=1S/C13H24O5/c1-6-18-12(16)13(11(14)15,7-9(2)3)8-10(4)17-5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyXUSOCLJZKLTSIQ-UHFFFAOYSA-N
MW260.33 g/mol
LogP2.09
Rot. Bonds8

About 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid

2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid (PubChem CID 113383104) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
PubChem CID113383104
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(CC(C)OC)C(=O)O
InChIInChI=1S/C13H24O5/c1-6-18-12(16)13(11(14)15,7-9(2)3)8-10(4)17-5/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyXUSOCLJZKLTSIQ-UHFFFAOYSA-N
XLogP2.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-ethoxycarbonyl-4-hydroxy-2-(2-methylpropyl)pentanoic acid
CID 103973962
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920
2-ethoxycarbonyl-5,5,5-trifluoro-2-(2-methylpropyl)pentanoic acid
CID 103973958
2-ethoxycarbonyl-4-methyl-2-(2-methylsulfonylethyl)pentanoic acid
CID 113360390
2-ethoxycarbonyl-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706790
2-ethoxycarbonyl-2-[2-(2-hydroxyethoxy)ethyl]-4-methylpentanoic acid
CID 113360401
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
2-ethoxycarbonyl-4-methyl-2-[(4-methylphenyl)methyl]pentanoic acid
CID 103973957
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
2-[(4-bromophenyl)methyl]-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974035

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid (CID 113383104) is 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid is CCOC(=O)C(CC(C)C)(CC(C)OC)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid?
The InChIKey is XUSOCLJZKLTSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-6-18-12(16)13(11(14)15,7-9(2)3)8-10(4)17-5/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid?
2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid has a molecular weight of 260.33 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(2-methoxypropyl)-4-methylpentanoic acid is sourced from PubChem (CID 113383104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).