(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate

C12H24O3 — CID 551387

IUPAC(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
InChIKeyWXFRFCWHHBELIH-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.23
Rot. Bonds4

About (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate

(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate (PubChem CID 551387) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
PubChem CID551387
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
InChIKeyWXFRFCWHHBELIH-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate?
The IUPAC name of (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate (CID 551387) is (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate.
What is the SMILES notation for (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate?
The canonical SMILES for (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate is CC(C)C(=O)OCC(C)C(O)C(C)(C)C.
What is the InChIKey of (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate?
The InChIKey is WXFRFCWHHBELIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3.
What are the key properties of (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate?
(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate is sourced from PubChem (CID 551387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).