2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid

C15H30O4 — CID 89019062

IUPAC2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CCO)COCC(CC)(CC)C(=O)O
InChIInChI=1S/C15H30O4/c1-5-14(6-2,9-10-16)11-19-12-15(7-3,8-4)13(17)18/h16H,5-12H2,1-4H3,(H,17,18)
InChIKeyCHSONICECAQICY-UHFFFAOYSA-N
MW274.40 g/mol
LogP3.08
Rot. Bonds11

About 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid

2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid (PubChem CID 89019062) has the molecular formula C15H30O4 and a molecular weight of 274.40 g/mol. Its IUPAC name is 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid
PubChem CID89019062
Molecular FormulaC15H30O4
Molecular Weight274.40 g/mol
Exact Mass274.21
IUPAC Name2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CCO)COCC(CC)(CC)C(=O)O
InChIInChI=1S/C15H30O4/c1-5-14(6-2,9-10-16)11-19-12-15(7-3,8-4)13(17)18/h16H,5-12H2,1-4H3,(H,17,18)
InChIKeyCHSONICECAQICY-UHFFFAOYSA-N
XLogP3.08
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.40
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-diethyl-5-hydroxypentanoic acid
CID 79425038
2-(2-ethoxyethoxymethyl)-2-ethylpentanoic acid
CID 90299737
2,2-bis(hydroxymethoxymethyl)butoxymethanol
CID 126644173
azane;2,2-diethylbutanoic acid
CID 173369262
3,3-diethyl-5-hydroxypentanamide
CID 21402990
acetic acid;2,2-diethylbutanoic acid
CID 162011618
acetic acid;2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 159579214
2-ethyl-2-(hydroxymethoxymethyl)propane-1,3-diol
CID 175057771
2-[[2-[2,2-bis(hydroxymethyl)butoxymethyl]-3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 88891736
3-[[2-[[2-(2,2-diethylbutoxymethyl)-2-ethylbutoxy]methyl]-2-ethylbutoxy]methyl]-3-ethylpentane
CID 129159634
2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-[[2-carboxy-2-(methoxymethyl)butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]butyl]peroxymethyl]-2-(methoxymethyl)butanoic acid
CID 162457918
2-(aminomethyl)-2-ethyl-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 106487383

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid (CID 89019062) is 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid is CCC(CC)(CCO)COCC(CC)(CC)C(=O)O.
What is the InChIKey of 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid?
The InChIKey is CHSONICECAQICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O4/c1-5-14(6-2,9-10-16)11-19-12-15(7-3,8-4)13(17)18/h16H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid?
2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid has a molecular weight of 274.40 g/mol, XLogP of 3.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-diethyl-4-hydroxybutoxy)methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 89019062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).