(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate

C12H24O3 — CID 141385076

IUPAC(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate
SMILESCCC(=O)OC(C)C(C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-7-10(13)15-9(3)8(2)11(14)12(4,5)6/h8-9,11,14H,7H2,1-6H3
InChIKeyAAXUXLOGJKXNTR-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds4

About (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate

(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate (PubChem CID 141385076) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate.

Molecular Properties

Compound Name(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate
PubChem CID141385076
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate
SMILESCCC(=O)OC(C)C(C)C(O)C(C)(C)C
InChIInChI=1S/C12H24O3/c1-7-10(13)15-9(3)8(2)11(14)12(4,5)6/h8-9,11,14H,7H2,1-6H3
InChIKeyAAXUXLOGJKXNTR-UHFFFAOYSA-N
XLogP2.37
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 ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate?
The IUPAC name of (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate (CID 141385076) is (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate.
What is the SMILES notation for (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate?
The canonical SMILES for (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate is CCC(=O)OC(C)C(C)C(O)C(C)(C)C.
What is the InChIKey of (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate?
The InChIKey is AAXUXLOGJKXNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7-10(13)15-9(3)8(2)11(14)12(4,5)6/h8-9,11,14H,7H2,1-6H3.
What are the key properties of (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate?
(4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5,5-trimethylhexan-2-yl) propanoate is sourced from PubChem (CID 141385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).