2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

C14H24O6 — CID 170992960

IUPAC2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESCCCC(CC(=O)OC(C)(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-6-8-14(11(16)17,12(18)19-7-2)9-10(15)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17)
InChIKeyYLLSHBUACZLISH-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.15
Rot. Bonds7

About 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid

2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (PubChem CID 170992960) has the molecular formula C14H24O6 and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
PubChem CID170992960
Molecular FormulaC14H24O6
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
SMILESCCCC(CC(=O)OC(C)(C)C)(C(=O)O)C(=O)OCC
InChIInChI=1S/C14H24O6/c1-6-8-14(11(16)17,12(18)19-7-2)9-10(15)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17)
InChIKeyYLLSHBUACZLISH-UHFFFAOYSA-N
XLogP2.15
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]ethyl]pentanoic acid
CID 113360424
2-ethoxycarbonyl-5,5,5-trifluoro-2-propylpentanoic acid
CID 103974106
2-ethoxycarbonyl-6-hydroxy-2-propylhexanoic acid
CID 103974178
1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
2-ethoxycarbonyl-2-propylhex-4-ynoic acid
CID 103974202
ditert-butyl 2,2-dipropylpropanedioate
CID 174748782
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
2-(cyclohexylmethyl)-2-ethoxycarbonylpentanoic acid
CID 103974066
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid (CID 170992960) is 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is CCCC(CC(=O)OC(C)(C)C)(C(=O)O)C(=O)OCC.
What is the InChIKey of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
The InChIKey is YLLSHBUACZLISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6/c1-6-8-14(11(16)17,12(18)19-7-2)9-10(15)20-13(3,4)5/h6-9H2,1-5H3,(H,16,17).
What are the key properties of 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid?
2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid has a molecular weight of 288.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid is sourced from PubChem (CID 170992960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).