2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

C14H28O3 — CID 87664752

IUPAC2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-12(2,3)10-14(7,13(4,5)6)11(16)17-9-8-15/h15H,8-10H2,1-7H3
InChIKeyLDRXIAWAILHPFN-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.01
Rot. Bonds4

About 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate

2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 87664752) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID87664752
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C14H28O3/c1-12(2,3)10-14(7,13(4,5)6)11(16)17-9-8-15/h15H,8-10H2,1-7H3
InChIKeyLDRXIAWAILHPFN-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
2-hydroxyethyl 4-amino-2-(2-aminopropan-2-yl)-2,4-dimethylpentanoate
CID 123562825
2,3-dihydroxypropyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89277023
3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethyl-(2-carboxyethyl)-dimethylazanium
CID 122576947
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348646
2,3,3-trimethylbutan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 59862030
2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
CID 146951884
(2-tert-butyl-2,4,4-trimethylpentanoyl)oxycarbonylazanium
CID 148557065
[3-(1-methylcyclohexyl)oxy-3-oxopropyl] 2-tert-butyl-2,4,4-trimethylpentanoate
CID 70888829

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 87664752) is 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCO)C(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is LDRXIAWAILHPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-12(2,3)10-14(7,13(4,5)6)11(16)17-9-8-15/h15H,8-10H2,1-7H3.
What are the key properties of 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate?
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 244.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 87664752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).