3-tert-butyl-1-ethoxyhexane-2,4-diol

C12H26O3 — CID 123719699

IUPAC3-tert-butyl-1-ethoxyhexane-2,4-diol
SMILESCCOCC(O)C(C(O)CC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-6-9(13)11(12(3,4)5)10(14)8-15-7-2/h9-11,13-14H,6-8H2,1-5H3
InChIKeyMBHWNORDYVPZCH-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.82
Rot. Bonds6

About 3-tert-butyl-1-ethoxyhexane-2,4-diol

3-tert-butyl-1-ethoxyhexane-2,4-diol (PubChem CID 123719699) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3-tert-butyl-1-ethoxyhexane-2,4-diol.

Molecular Properties

Compound Name3-tert-butyl-1-ethoxyhexane-2,4-diol
PubChem CID123719699
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name3-tert-butyl-1-ethoxyhexane-2,4-diol
SMILESCCOCC(O)C(C(O)CC)C(C)(C)C
InChIInChI=1S/C12H26O3/c1-6-9(13)11(12(3,4)5)10(14)8-15-7-2/h9-11,13-14H,6-8H2,1-5H3
InChIKeyMBHWNORDYVPZCH-UHFFFAOYSA-N
XLogP1.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-ethoxy-3-methoxy-3-methylbutan-2-ol
CID 79575165
ethoxyethane;pentane-1,2,3-triol
CID 87302258
1-ethoxypropan-2-ol;N-methylmethanamine
CID 88607316
3-ethoxy-4,4-dimethyl-1-propoxypentan-2-ol
CID 116713479
3-(dimethylamino)-1-ethoxy-3-methylbutan-2-ol
CID 79567326
2-ethoxy-1-(2-ethoxy-1-hydroxyethoxy)ethanol
CID 87485904
1-(2-amino-2-methylpropoxy)-3-ethoxypropan-2-ol
CID 106939938
1-(tert-butylamino)-3-ethoxypropan-2-ol
CID 63933571
1-[2-(3-ethoxy-2-hydroxypropoxy)ethoxy]butan-2-ol
CID 89027633
1-ethoxy-3,3-dimethylpentan-2-amine
CID 105008105
4-amino-5,5-dimethylhexan-3-ol
CID 164650293
1-ethoxy-3-methyl-3-methylsulfonylbutan-2-ol
CID 115818689

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-ethoxyhexane-2,4-diol?
The IUPAC name of 3-tert-butyl-1-ethoxyhexane-2,4-diol (CID 123719699) is 3-tert-butyl-1-ethoxyhexane-2,4-diol.
What is the SMILES notation for 3-tert-butyl-1-ethoxyhexane-2,4-diol?
The canonical SMILES for 3-tert-butyl-1-ethoxyhexane-2,4-diol is CCOCC(O)C(C(O)CC)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-ethoxyhexane-2,4-diol?
The InChIKey is MBHWNORDYVPZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-6-9(13)11(12(3,4)5)10(14)8-15-7-2/h9-11,13-14H,6-8H2,1-5H3.
What are the key properties of 3-tert-butyl-1-ethoxyhexane-2,4-diol?
3-tert-butyl-1-ethoxyhexane-2,4-diol has a molecular weight of 218.34 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-ethoxyhexane-2,4-diol is sourced from PubChem (CID 123719699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).