3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid

C12H24O5 — CID 166655528

IUPAC3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
SMILESCC(C)(CCOC(C)(C)CC(=O)O)OCCO
InChIInChI=1S/C12H24O5/c1-11(2,17-8-6-13)5-7-16-12(3,4)9-10(14)15/h13H,5-9H2,1-4H3,(H,14,15)
InChIKeyPPYXRPIDSYJQBO-UHFFFAOYSA-N
MW248.32 g/mol
LogP1.43
Rot. Bonds9

About 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid

3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid (PubChem CID 166655528) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
PubChem CID166655528
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid
SMILESCC(C)(CCOC(C)(C)CC(=O)O)OCCO
InChIInChI=1S/C12H24O5/c1-11(2,17-8-6-13)5-7-16-12(3,4)9-10(14)15/h13H,5-9H2,1-4H3,(H,14,15)
InChIKeyPPYXRPIDSYJQBO-UHFFFAOYSA-N
XLogP1.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-hydroxyethoxy)-4-methylpentanamide
CID 167307614
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
4-[3-[(4-hydroxy-2-methylbutan-2-yl)amino]-3-methylbutoxy]-4-methylpentanoic acid
CID 129177449
2,5-dimethyl-5-[3-methyl-3-(2-oxopropoxy)butoxy]hexan-3-one
CID 170001080
2-(2-hydroxyethoxy)propane-1,2,3-tricarboxylic acid
CID 57221790
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
(2S)-2-[[3-[3-(2,2-dimethylpropoxy)-3-methylbutoxy]-3-methylbutanoyl]amino]propanoic acid
CID 142467889
2-[2-methyl-4-(2,5,5-trimethyl-4-oxohexan-2-yl)oxybutan-2-yl]oxyacetamide
CID 88566213
3-(3-ethoxybutoxy)-3-methylbutanoic acid
CID 88929147
4-(3-methoxy-3-methylbutoxy)-4-methylpentan-1-ol
CID 170009716
3-[2-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxyethylsulfanyl]propanoic acid
CID 155228839
5-amino-4-(2-hydroxyethoxy)-4-methylpentanoic acid
CID 165493841

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid?
The IUPAC name of 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid (CID 166655528) is 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid.
What is the SMILES notation for 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid?
The canonical SMILES for 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid is CC(C)(CCOC(C)(C)CC(=O)O)OCCO.
What is the InChIKey of 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid?
The InChIKey is PPYXRPIDSYJQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O5/c1-11(2,17-8-6-13)5-7-16-12(3,4)9-10(14)15/h13H,5-9H2,1-4H3,(H,14,15).
What are the key properties of 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid?
3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid has a molecular weight of 248.32 g/mol, XLogP of 1.43, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-hydroxyethoxy)-3-methylbutoxy]-3-methylbutanoic acid is sourced from PubChem (CID 166655528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).