(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate

C12H24O3 — CID 122669368

IUPAC(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(C)C(O)C(C)C
InChIInChI=1S/C12H24O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h7-11,13H,1-6H3
InChIKeyFWVPGXUKWMBKJY-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.23
Rot. Bonds5

About (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate

(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate (PubChem CID 122669368) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate
PubChem CID122669368
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(C)C(C)C(O)C(C)C
InChIInChI=1S/C12H24O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h7-11,13H,1-6H3
InChIKeyFWVPGXUKWMBKJY-UHFFFAOYSA-N
XLogP2.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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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Related Compounds

[(3R,4S,5R,6R,7R)-5,7-dihydroxy-2,4,6,8-tetramethylnonan-3-yl] 2-methylpropanoate
CID 10566302
[(2R)-3-methylbutan-2-yl] (2R)-2-hydroxypropanoate
CID 171574297
[(2R,3R,4S,5R)-2,4,5-trihydroxy-6,6-dimethylheptan-3-yl] 2-methylpropanoate
CID 88926790
[(2S,4R)-4-hydroxy-5-methylhexan-2-yl] 2-methylpropanoate
CID 16751426
[1-(3-methylbutan-2-yloxy)-1-oxopropan-2-yl] 2-hydroxypropanoate
CID 171574306
[1-(3,3-dimethylbutan-2-yloxy)-1-oxopropan-2-yl] 2-methylpropanoate
CID 157440334
[(2R)-1-aminopropan-2-yl] 2-methylpropanoate
CID 87536097
[(3R)-2,2,4-trimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 6999620
(4-hydroxy-2,5-dimethylhexan-3-yl) acetate
CID 172559655
methyl 3-hydroxy-4-methyl-2-propan-2-ylpentanoate
CID 62397378
1-carbonochloridoyloxyethyl 2-methylpropanoate
CID 19067199
3-hydroxybutan-2-yl carbamate
CID 20700654

Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate?
The IUPAC name of (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate (CID 122669368) is (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate.
What is the SMILES notation for (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate?
The canonical SMILES for (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate is CC(C)C(=O)OC(C)C(C)C(O)C(C)C.
What is the InChIKey of (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate?
The InChIKey is FWVPGXUKWMBKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-7(2)11(13)9(5)10(6)15-12(14)8(3)4/h7-11,13H,1-6H3.
What are the key properties of (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate?
(4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylhexan-2-yl) 2-methylpropanoate is sourced from PubChem (CID 122669368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).