2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate

C13H26O3 — CID 126765585

IUPAC2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate
SMILESCCC(C)C(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-7-10(2)13(6,12(3,4)5)11(15)16-9-8-14/h10,14H,7-9H2,1-6H3
InChIKeyQAADBEVRBQKKGK-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.62
Rot. Bonds5

About 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate

2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate (PubChem CID 126765585) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate
PubChem CID126765585
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate
SMILESCCC(C)C(C)(C(=O)OCCO)C(C)(C)C
InChIInChI=1S/C13H26O3/c1-7-10(2)13(6,12(3,4)5)11(15)16-9-8-14/h10,14H,7-9H2,1-6H3
InChIKeyQAADBEVRBQKKGK-UHFFFAOYSA-N
XLogP2.62
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate?
The IUPAC name of 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate (CID 126765585) is 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate.
What is the SMILES notation for 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate?
The canonical SMILES for 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate is CCC(C)C(C)(C(=O)OCCO)C(C)(C)C.
What is the InChIKey of 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate?
The InChIKey is QAADBEVRBQKKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-7-10(2)13(6,12(3,4)5)11(15)16-9-8-14/h10,14H,7-9H2,1-6H3.
What are the key properties of 2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate?
2-hydroxyethyl 2-tert-butyl-2,3-dimethylpentanoate has a molecular weight of 230.35 g/mol, XLogP of 2.62, 5 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-2,3-dimethylpentanoate is sourced from PubChem (CID 126765585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).