3-ethyl-2,2-dimethylhexane-3,4-diol

C10H22O2 — CID 174496301

IUPAC3-ethyl-2,2-dimethylhexane-3,4-diol
SMILESCCC(O)C(O)(CC)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-6-8(11)10(12,7-2)9(3,4)5/h8,11-12H,6-7H2,1-5H3
InChIKeyHUBAYMZNCKSOGF-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.94
Rot. Bonds3

About 3-ethyl-2,2-dimethylhexane-3,4-diol

3-ethyl-2,2-dimethylhexane-3,4-diol (PubChem CID 174496301) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 3-ethyl-2,2-dimethylhexane-3,4-diol.

Molecular Properties

Compound Name3-ethyl-2,2-dimethylhexane-3,4-diol
PubChem CID174496301
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name3-ethyl-2,2-dimethylhexane-3,4-diol
SMILESCCC(O)C(O)(CC)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-6-8(11)10(12,7-2)9(3,4)5/h8,11-12H,6-7H2,1-5H3
InChIKeyHUBAYMZNCKSOGF-UHFFFAOYSA-N
XLogP1.94
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-(1,1-Dimethylethyl)-3-octyne-2,5-diol
CID 86071809
2,4,4-Trimethyl-2,3-pentanediol
CID 242929
2,4,4-Trimethyl-1,2-pentanediol
CID 242930
4,4-Dimethyl-3-hexanol
CID 519670
(3R,5S)-3-(hydroxymethyl)-2-methylhexane-2,3,5-triol
CID 163034122
Erythro-3-methyl-3,4-hexanediol
CID 21545022
4-Methyl-3,4-heptanediol
CID 54054597
2,2,4-Trimethylhexane-3,4-diol
CID 103448578
(2R,3R)-4,4-Dimethylpentane-2,3-diol
CID 13427557
(3R,4R)-2,2,5,5-tetramethylhexane-3,4-diol
CID 10997549
1,2-Di-tert-butylglycol
CID 11073916
3-Ethylhexane-3,4-diol
CID 12810332

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,2-dimethylhexane-3,4-diol?
The IUPAC name of 3-ethyl-2,2-dimethylhexane-3,4-diol (CID 174496301) is 3-ethyl-2,2-dimethylhexane-3,4-diol.
What is the SMILES notation for 3-ethyl-2,2-dimethylhexane-3,4-diol?
The canonical SMILES for 3-ethyl-2,2-dimethylhexane-3,4-diol is CCC(O)C(O)(CC)C(C)(C)C.
What is the InChIKey of 3-ethyl-2,2-dimethylhexane-3,4-diol?
The InChIKey is HUBAYMZNCKSOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-6-8(11)10(12,7-2)9(3,4)5/h8,11-12H,6-7H2,1-5H3.
What are the key properties of 3-ethyl-2,2-dimethylhexane-3,4-diol?
3-ethyl-2,2-dimethylhexane-3,4-diol has a molecular weight of 174.28 g/mol, XLogP of 1.94, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,2-dimethylhexane-3,4-diol is sourced from PubChem (CID 174496301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).