5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid

C13H24O4 — CID 174429629

IUPAC5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
SMILESCCOC(=O)CC(CC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-6-17-12(16)8-13(9(2)3,10(4)5)7-11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyKDYWSPLRUOOLGK-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.71
Rot. Bonds7

About 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid

5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid (PubChem CID 174429629) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
PubChem CID174429629
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid
SMILESCCOC(=O)CC(CC(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C13H24O4/c1-6-17-12(16)8-13(9(2)3,10(4)5)7-11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15)
InChIKeyKDYWSPLRUOOLGK-UHFFFAOYSA-N
XLogP2.71
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
2-(4-ethoxy-4-oxobutan-2-yl)-2-hydroxybutanedioic acid
CID 175499703
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
diethyl 3,3-bis(2-methylpropyl)pentanedioate
CID 18618080
ethyl 3-hydroxybutanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175499793
2-methylpropanoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 88522773
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
6-ethoxy-3,4-bis(ethoxycarbonyl)-6-oxohexanoic acid
CID 18705246
ethyl 3,3-dimethylbutanoate;methane
CID 167622566
4-ethoxy-2-(2-ethoxy-2-oxoethyl)-2-hydroxy-4-oxobutanoic acid;zirconium
CID 87337865
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
ethyl 2-propan-2-yloxyacetate
CID 537908

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid?
The IUPAC name of 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid (CID 174429629) is 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid.
What is the SMILES notation for 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid?
The canonical SMILES for 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid is CCOC(=O)CC(CC(=O)O)(C(C)C)C(C)C.
What is the InChIKey of 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid?
The InChIKey is KDYWSPLRUOOLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-6-17-12(16)8-13(9(2)3,10(4)5)7-11(14)15/h9-10H,6-8H2,1-5H3,(H,14,15).
What are the key properties of 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid?
5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-5-oxo-3,3-di(propan-2-yl)pentanoic acid is sourced from PubChem (CID 174429629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).