2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid

C17H32O4 — CID 174844007

IUPAC2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(=O)OCC(C)(C)C)(CC(C)C)C(=O)O
InChIInChI=1S/C17H32O4/c1-12(2)8-17(15(19)20,9-13(3)4)10-14(18)21-11-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,20)
InChIKeyLXIALJIXFPGBJE-UHFFFAOYSA-N
MW300.44 g/mol
LogP4.13
Rot. Bonds8

About 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid

2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid (PubChem CID 174844007) has the molecular formula C17H32O4 and a molecular weight of 300.44 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid
PubChem CID174844007
Molecular FormulaC17H32O4
Molecular Weight300.44 g/mol
Exact Mass300.23
IUPAC Name2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid
SMILESCC(C)CC(CC(=O)OCC(C)(C)C)(CC(C)C)C(=O)O
InChIInChI=1S/C17H32O4/c1-12(2)8-17(15(19)20,9-13(3)4)10-14(18)21-11-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,20)
InChIKeyLXIALJIXFPGBJE-UHFFFAOYSA-N
XLogP4.13
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis(2,2-dimethylpropyl) 2,3-bis(2,2-dimethylpropyl)butanedioate
CID 22241877
bis(2,2-dimethylpropyl) 2,3-bis(3-methylbutyl)butanedioate
CID 22241845
2-(aminomethyl)-4-methyl-2-(2,2,2-trifluoroethoxymethyl)pentanoic acid
CID 106706834
bis(2,2-dimethylpropyl) 2-butan-2-ylbutanedioate
CID 22241875
2-(aminomethyl)-2-(2,2-difluoroethyl)-4-methylpentanoic acid
CID 106488966
2-(aminooxymethyl)-2,4-dimethylpentanoic acid
CID 105436137
bis(2,2-dimethylpropyl) 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 118088481
2,2-dimethylpropyl (2R)-2-aminopropanoate
CID 86662579
2-(aminomethyl)-2-(2-hydroxyethyl)-4-methylpentanoic acid
CID 106488991
3-(2,2-dimethylpropoxycarbonyl)-6-methyl-2-(3-methylbutyl)heptanoic acid
CID 151822493
4-methyl-2,2-bis(2-methylpropyl)pentanamide
CID 170848547
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid (CID 174844007) is 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid is CC(C)CC(CC(=O)OCC(C)(C)C)(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid?
The InChIKey is LXIALJIXFPGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O4/c1-12(2)8-17(15(19)20,9-13(3)4)10-14(18)21-11-16(5,6)7/h12-13H,8-11H2,1-7H3,(H,19,20).
What are the key properties of 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid?
2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid has a molecular weight of 300.44 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropoxy)-2-oxoethyl]-4-methyl-2-(2-methylpropyl)pentanoic acid is sourced from PubChem (CID 174844007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).