(5-hydroxy-5-methylhexan-2-yl) benzoate

C14H20O3 — CID 154709483

IUPAC(5-hydroxy-5-methylhexan-2-yl) benzoate
SMILESCC(CCC(C)(C)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(9-10-14(2,3)16)17-13(15)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyIMDGXUYHXIMORA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.78
Rot. Bonds5

About (5-hydroxy-5-methylhexan-2-yl) benzoate

(5-hydroxy-5-methylhexan-2-yl) benzoate (PubChem CID 154709483) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (5-hydroxy-5-methylhexan-2-yl) benzoate.

Molecular Properties

Compound Name(5-hydroxy-5-methylhexan-2-yl) benzoate
PubChem CID154709483
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(5-hydroxy-5-methylhexan-2-yl) benzoate
SMILESCC(CCC(C)(C)O)OC(=O)c1ccccc1
InChIInChI=1S/C14H20O3/c1-11(9-10-14(2,3)16)17-13(15)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3
InChIKeyIMDGXUYHXIMORA-UHFFFAOYSA-N
XLogP2.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-pentan-2-yl] benzoate
CID 101019298
5-benzoyloxyheptan-2-yl benzoate
CID 21302116
(6-hydroxy-6-methylheptan-2-yl) 4-nitrobenzoate
CID 170788041
(7,7-dicyano-5,5-dimethyl-6-phenylheptan-2-yl) benzoate
CID 164887798
4-benzoyloxypentanoic acid;phenol
CID 175108201
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[3-(1-benzoyloxyethyl)-3-methylhexan-2-yl] benzoate
CID 154100182
1-benzoylperoxypropan-2-yl benzoate
CID 175513779
1-phenoxypropan-2-yl benzoate
CID 59854364
1-(2-methylpropanoyloxy)propan-2-yl benzoate
CID 142753435
4,4-dimethoxybutan-2-yl benzoate
CID 10657559
4-(ethylamino)pentan-2-yl benzoate
CID 90020670

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-5-methylhexan-2-yl) benzoate?
The IUPAC name of (5-hydroxy-5-methylhexan-2-yl) benzoate (CID 154709483) is (5-hydroxy-5-methylhexan-2-yl) benzoate.
What is the SMILES notation for (5-hydroxy-5-methylhexan-2-yl) benzoate?
The canonical SMILES for (5-hydroxy-5-methylhexan-2-yl) benzoate is CC(CCC(C)(C)O)OC(=O)c1ccccc1.
What is the InChIKey of (5-hydroxy-5-methylhexan-2-yl) benzoate?
The InChIKey is IMDGXUYHXIMORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-11(9-10-14(2,3)16)17-13(15)12-7-5-4-6-8-12/h4-8,11,16H,9-10H2,1-3H3.
What are the key properties of (5-hydroxy-5-methylhexan-2-yl) benzoate?
(5-hydroxy-5-methylhexan-2-yl) benzoate has a molecular weight of 236.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-5-methylhexan-2-yl) benzoate is sourced from PubChem (CID 154709483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).