(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate

C12H24O3 — CID 3020767

IUPAC(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
SMILESCCCC(OC(=O)C(C)C)C(C)(C)CO
InChIInChI=1S/C12H24O3/c1-6-7-10(12(4,5)8-13)15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3
InChIKeyFFNFFJIEBFOUED-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.37
Rot. Bonds6

About (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate

(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate (PubChem CID 3020767) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
PubChem CID3020767
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate
SMILESCCCC(OC(=O)C(C)C)C(C)(C)CO
InChIInChI=1S/C12H24O3/c1-6-7-10(12(4,5)8-13)15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3
InChIKeyFFNFFJIEBFOUED-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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

[2,2-dimethyl-3-(2-methylpropanoyloxy)pentyl] 2-methylpropanoate
CID 23464144
ethyl 2-(2-methylpropanoyloxy)pentanoate
CID 137351273
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
1,1,1-tris(2,3-dihydroxypropanoyloxy)pentan-2-yl 2,3-dihydroxypropanoate
CID 141084673
(1-hydroxy-2-methylpropan-2-yl) 2-methylpropanoate
CID 123371841
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
4,4-dimethylhexan-2-yl 2-methylpropanoate
CID 89041122
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
(1-carbamoyloxy-3-hydroxy-2,2-dimethylpropyl) carbamate
CID 161039387
2,2-dimethylhexan-3-yl 2-(4,4-dimethylpentan-2-yl)-5,7,7-trimethyloctanoate
CID 162691124
ethyl 3-ethoxycarbonyloxy-2,2-dimethylhexanoate
CID 122517339
methyl (2R)-6-hydroxy-2,5,5-trimethylhexanoate
CID 100975310

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate?
The IUPAC name of (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate (CID 3020767) is (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate.
What is the SMILES notation for (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate?
The canonical SMILES for (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate is CCCC(OC(=O)C(C)C)C(C)(C)CO.
What is the InChIKey of (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate?
The InChIKey is FFNFFJIEBFOUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-6-7-10(12(4,5)8-13)15-11(14)9(2)3/h9-10,13H,6-8H2,1-5H3.
What are the key properties of (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate?
(1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate has a molecular weight of 216.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,2-dimethylhexan-3-yl) 2-methylpropanoate is sourced from PubChem (CID 3020767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).