acetic acid;2-ethyl-2-methylpropane-1,3-diol

C8H18O4 — CID 71375567

IUPACacetic acid;2-ethyl-2-methylpropane-1,3-diol
SMILESCC(=O)O.CCC(C)(CO)CO
InChIInChI=1S/C6H14O2.C2H4O2/c1-3-6(2,4-7)5-8;1-2(3)4/h7-8H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyWFSXNWBKXSBTHI-UHFFFAOYSA-N
MW178.23 g/mol
LogP0.48
Rot. Bonds3

About acetic acid;2-ethyl-2-methylpropane-1,3-diol

acetic acid;2-ethyl-2-methylpropane-1,3-diol (PubChem CID 71375567) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is acetic acid;2-ethyl-2-methylpropane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-ethyl-2-methylpropane-1,3-diol
PubChem CID71375567
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Nameacetic acid;2-ethyl-2-methylpropane-1,3-diol
SMILESCC(=O)O.CCC(C)(CO)CO
InChIInChI=1S/C6H14O2.C2H4O2/c1-3-6(2,4-7)5-8;1-2(3)4/h7-8H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyWFSXNWBKXSBTHI-UHFFFAOYSA-N
XLogP0.48
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-2-methylpropane-1,3-diol;methanesulfonic acid
CID 71389262
acetic acid;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 71338644
4-(hydroxymethyl)-2,4-dimethylhexanoic acid
CID 20734605
2-(hydroxymethyl)-2-methylpropane-1,3-diol;tetrakis(2-methylprop-2-enoic acid)
CID 158865662
acetic acid;bis(2,2-bis(hydroxymethyl)propane-1,3-diol)
CID 173446571
(2S)-2-ethyl-2-methylbutane-1,4-diol
CID 89138945
2-(hydroxymethyl)-2-methylpropane-1,3-diol
CID 118432348
acetic acid;bis(butan-2-ol)
CID 139558658
acetic acid;bis(1,1,1-trichloropropane)
CID 173372937
acetic acid;1,1,1-trichloropropane
CID 173429794
2,11-diethyl-2,11-dimethyldodecane-1,12-diol
CID 3069683
2,9-diethyl-2,9-dimethyldecane-1,10-diol
CID 3069679

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethyl-2-methylpropane-1,3-diol?
The IUPAC name of acetic acid;2-ethyl-2-methylpropane-1,3-diol (CID 71375567) is acetic acid;2-ethyl-2-methylpropane-1,3-diol.
What is the SMILES notation for acetic acid;2-ethyl-2-methylpropane-1,3-diol?
The canonical SMILES for acetic acid;2-ethyl-2-methylpropane-1,3-diol is CC(=O)O.CCC(C)(CO)CO.
What is the InChIKey of acetic acid;2-ethyl-2-methylpropane-1,3-diol?
The InChIKey is WFSXNWBKXSBTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C2H4O2/c1-3-6(2,4-7)5-8;1-2(3)4/h7-8H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;2-ethyl-2-methylpropane-1,3-diol?
acetic acid;2-ethyl-2-methylpropane-1,3-diol has a molecular weight of 178.23 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethyl-2-methylpropane-1,3-diol is sourced from PubChem (CID 71375567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).