4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid

C10H18O5 — CID 21454696

IUPAC4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
SMILESCCC(C)OC(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O5/c1-4-7(2)14-8(3)15-10(13)6-5-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyHRYYGENZSZFVAC-UHFFFAOYSA-N
MW218.25 g/mol
LogP1.56
Rot. Bonds7

About 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid

4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid (PubChem CID 21454696) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
PubChem CID21454696
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
SMILESCCC(C)OC(C)OC(=O)CCC(=O)O
InChIInChI=1S/C10H18O5/c1-4-7(2)14-8(3)15-10(13)6-5-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12)
InChIKeyHRYYGENZSZFVAC-UHFFFAOYSA-N
XLogP1.56
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
CID 87640198
4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
4-hex-5-yn-3-yloxy-4-oxobutanoic acid
CID 88616858
4-[2-[2-[2-[(2R)-butan-2-yl]oxyethoxy]ethoxy]ethoxy]-4-oxobutanoic acid
CID 118136972
dibutan-2-yl octanedioate
CID 593779
1-O-[(2R)-butan-2-yl] 9-O-[(2S)-butan-2-yl] nonanedioate
CID 92532862
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625
6-(1-methoxyethoxy)-6-oxohexanoic acid
CID 87368895
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647

Frequently Asked Questions

What is the IUPAC name of 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid (CID 21454696) is 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid is CCC(C)OC(C)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid?
The InChIKey is HRYYGENZSZFVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-4-7(2)14-8(3)15-10(13)6-5-9(11)12/h7-8H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid?
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid has a molecular weight of 218.25 g/mol, XLogP of 1.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid is sourced from PubChem (CID 21454696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).