4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium

C12H22O4Y — CID 87066933

IUPAC4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium
SMILESCCCCOCC(=O)C(CC)(CC)C(=O)O.[Y]
InChIInChI=1S/C12H22O4.Y/c1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h4-9H2,1-3H3,(H,14,15);
InChIKeyLMBZTVAQHZDIQR-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.26
Rot. Bonds9

About 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium

4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium (PubChem CID 87066933) has the molecular formula C12H22O4Y and a molecular weight of 319.21 g/mol. Its IUPAC name is 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium.

Molecular Properties

Compound Name4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium
PubChem CID87066933
Molecular FormulaC12H22O4Y
Molecular Weight319.21 g/mol
Exact Mass319.06
IUPAC Name4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium
SMILESCCCCOCC(=O)C(CC)(CC)C(=O)O.[Y]
InChIInChI=1S/C12H22O4.Y/c1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h4-9H2,1-3H3,(H,14,15);
InChIKeyLMBZTVAQHZDIQR-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
CID 43800229
acetic acid;1-butoxybutane
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CID 119187574
2-(butoxymethyl)prop-2-enoic acid
CID 23505124
2-ethyl-2-heptadecoxycarbonylbutanoic acid
CID 22468239
2-ethyl-2-hexadecoxycarbonylbutanoic acid
CID 54202097
2-pentadecoxyacetic acid
CID 19866534
2-nonadecoxyacetic acid
CID 91373626
2-octadecoxyacetic acid
CID 4147678
1-butoxypentane-2,3-dione
CID 154085717
1-butoxybutane;propan-2-one
CID 18424800
ethyl 2-butoxyacetate
CID 14419651

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium?
The IUPAC name of 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium (CID 87066933) is 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium.
What is the SMILES notation for 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium?
The canonical SMILES for 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium is CCCCOCC(=O)C(CC)(CC)C(=O)O.[Y].
What is the InChIKey of 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium?
The InChIKey is LMBZTVAQHZDIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.Y/c1-4-7-8-16-9-10(13)12(5-2,6-3)11(14)15;/h4-9H2,1-3H3,(H,14,15);.
What are the key properties of 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium?
4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium has a molecular weight of 319.21 g/mol, XLogP of 2.26, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2,2-diethyl-3-oxobutanoic acid;yttrium is sourced from PubChem (CID 87066933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).