2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid

C10H18O5 — CID 118686479

IUPAC2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCOC(C)C(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-6(2)15-9(11)5-8(10(12)13)7(3)14-4/h6-8H,5H2,1-4H3,(H,12,13)
InChIKeySVRGLCMEFKBLBD-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.06
Rot. Bonds6

About 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid

2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid (PubChem CID 118686479) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid.

Molecular Properties

Compound Name2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
PubChem CID118686479
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
SMILESCOC(C)C(CC(=O)OC(C)C)C(=O)O
InChIInChI=1S/C10H18O5/c1-6(2)15-9(11)5-8(10(12)13)7(3)14-4/h6-8H,5H2,1-4H3,(H,12,13)
InChIKeySVRGLCMEFKBLBD-UHFFFAOYSA-N
XLogP1.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
2-ethyl-3-methoxybutanoic acid
CID 54291806
1-O-ethyl 4-O-propan-2-yl 2-propan-2-ylbutanedioate
CID 174674506
dipropan-2-yl 2-methoxybutanedioate
CID 139989231
methyl 3-(1-methoxyethyl)-5,5-dimethyl-4-oxohexanoate
CID 76752084
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
(Z)-but-2-enedioic acid;propan-2-yl 3-methylbutanoate
CID 175001165
(2S)-2-(2-methoxy-2-oxoethyl)-3-methylpentanoic acid
CID 158850250
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid?
The IUPAC name of 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid (CID 118686479) is 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid.
What is the SMILES notation for 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid?
The canonical SMILES for 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid is COC(C)C(CC(=O)OC(C)C)C(=O)O.
What is the InChIKey of 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid?
The InChIKey is SVRGLCMEFKBLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-6(2)15-9(11)5-8(10(12)13)7(3)14-4/h6-8H,5H2,1-4H3,(H,12,13).
What are the key properties of 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid?
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid is sourced from PubChem (CID 118686479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).