2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol

C8H18O3 — CID 87645352

IUPAC2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCCC(CO)(CO)C(C)CO
InChIInChI=1S/C8H18O3/c1-3-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3
InChIKeyTWAWRMWDZJUBNP-UHFFFAOYSA-N
MW162.23 g/mol
LogP-0.00
Rot. Bonds5

About 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol

2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol (PubChem CID 87645352) has the molecular formula C8H18O3 and a molecular weight of 162.23 g/mol. Its IUPAC name is 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
PubChem CID87645352
Molecular FormulaC8H18O3
Molecular Weight162.23 g/mol
Exact Mass162.13
IUPAC Name2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol
SMILESCCC(CO)(CO)C(C)CO
InChIInChI=1S/C8H18O3/c1-3-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3
InChIKeyTWAWRMWDZJUBNP-UHFFFAOYSA-N
XLogP-0.00
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The IUPAC name of 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol (CID 87645352) is 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol.
What is the SMILES notation for 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The canonical SMILES for 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol is CCC(CO)(CO)C(C)CO.
What is the InChIKey of 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
The InChIKey is TWAWRMWDZJUBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O3/c1-3-8(5-10,6-11)7(2)4-9/h7,9-11H,3-6H2,1-2H3.
What are the key properties of 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol?
2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol has a molecular weight of 162.23 g/mol, XLogP of -0.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(hydroxymethyl)-3-methylbutane-1,4-diol is sourced from PubChem (CID 87645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).