(2S)-2-ethyl-2-methylbutane-1,4-diol

C7H16O2 — CID 89138945

IUPAC(2S)-2-ethyl-2-methylbutane-1,4-diol
SMILESCC[C@](C)(CO)CCO
InChIInChI=1S/C7H16O2/c1-3-7(2,6-9)4-5-8/h8-9H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyRAGADMCTGXFOFR-ZETCQYMHSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds4

About (2S)-2-ethyl-2-methylbutane-1,4-diol

(2S)-2-ethyl-2-methylbutane-1,4-diol (PubChem CID 89138945) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is (2S)-2-ethyl-2-methylbutane-1,4-diol.

Molecular Properties

Compound Name(2S)-2-ethyl-2-methylbutane-1,4-diol
PubChem CID89138945
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name(2S)-2-ethyl-2-methylbutane-1,4-diol
SMILESCC[C@](C)(CO)CCO
InChIInChI=1S/C7H16O2/c1-3-7(2,6-9)4-5-8/h8-9H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyRAGADMCTGXFOFR-ZETCQYMHSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
4-amino-2-ethyl-2-methylbutan-1-ol
CID 105427654
5-ethoxy-2-ethyl-2-methylpentan-1-ol
CID 66059379
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
acetic acid;2-ethyl-2-methylpropane-1,3-diol
CID 71375567
2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
2-[(dimethylamino)methyl]-2-methylbutan-1-ol
CID 62270560
2-(hydroxymethyl)-2-methylpentane-1,5-diol
CID 59271141
azane;2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 88666778
3-ethyl-3-methylpentane;methanol
CID 143799596
2-[[2-hydroxyethyl(methyl)amino]methyl]-2-methylbutan-1-ol
CID 62272245

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-2-methylbutane-1,4-diol?
The IUPAC name of (2S)-2-ethyl-2-methylbutane-1,4-diol (CID 89138945) is (2S)-2-ethyl-2-methylbutane-1,4-diol.
What is the SMILES notation for (2S)-2-ethyl-2-methylbutane-1,4-diol?
The canonical SMILES for (2S)-2-ethyl-2-methylbutane-1,4-diol is CC[C@](C)(CO)CCO.
What is the InChIKey of (2S)-2-ethyl-2-methylbutane-1,4-diol?
The InChIKey is RAGADMCTGXFOFR-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H16O2/c1-3-7(2,6-9)4-5-8/h8-9H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-2-ethyl-2-methylbutane-1,4-diol?
(2S)-2-ethyl-2-methylbutane-1,4-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-2-methylbutane-1,4-diol is sourced from PubChem (CID 89138945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).