2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid

C12H20O5 — CID 103973806

IUPAC2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
SMILESCCOC(=O)C(C)(CCC1CCCO1)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-16-11(15)12(2,10(13)14)7-6-9-5-4-8-17-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyIIWALZKOYFXQOR-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.60
Rot. Bonds6

About 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid

2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid (PubChem CID 103973806) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
PubChem CID103973806
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
SMILESCCOC(=O)C(C)(CCC1CCCO1)C(=O)O
InChIInChI=1S/C12H20O5/c1-3-16-11(15)12(2,10(13)14)7-6-9-5-4-8-17-9/h9H,3-8H2,1-2H3,(H,13,14)
InChIKeyIIWALZKOYFXQOR-UHFFFAOYSA-N
XLogP1.60
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.60
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

diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
CID 103973035
2-(aminomethyl)-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 106487285
2-cyclopropyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 83148663
ethyl 2-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
2-cyclopentyl-2-methoxycarbonyl-4-(oxolan-2-yl)butanoic acid
CID 103974658
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
ethyl 2-methyl-2-[[(2S)-oxan-2-yl]methylsulfanyl]propanoate
CID 59268005
4-ethoxy-4-methyl-1-(oxolan-2-yl)hexan-3-one
CID 116747011
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
CID 80557990
ethyl 2-amino-2-cyclopropyl-3-(oxolan-2-ylmethylsulfanyl)propanoate
CID 106495711
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
CID 103973740
2-methyl-2-[3-(oxolan-2-yl)propylamino]butanoic acid
CID 79790302

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid (CID 103973806) is 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid is CCOC(=O)C(C)(CCC1CCCO1)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid?
The InChIKey is IIWALZKOYFXQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-16-11(15)12(2,10(13)14)7-6-9-5-4-8-17-9/h9H,3-8H2,1-2H3,(H,13,14).
What are the key properties of 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid?
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid is sourced from PubChem (CID 103973806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).