2-butyl-2-ethylpropane-1,3-diol

C18H40O4 — CID 87084275

IUPAC2-butyl-2-ethylpropane-1,3-diol
SMILESCCCCC(CC)(CO)CO.CCCCC(CC)(CO)CO
InChIInChI=1S/2C9H20O2/c2*1-3-5-6-9(4-2,7-10)8-11/h2*10-11H,3-8H2,1-2H3
InChIKeyBGIPUMUFMJVJQF-UHFFFAOYSA-N
MW320.51 g/mol
LogP3.12
Rot. Bonds12

About 2-butyl-2-ethylpropane-1,3-diol

2-butyl-2-ethylpropane-1,3-diol (PubChem CID 87084275) has the molecular formula C18H40O4 and a molecular weight of 320.51 g/mol. Its IUPAC name is 2-butyl-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-butyl-2-ethylpropane-1,3-diol
PubChem CID87084275
Molecular FormulaC18H40O4
Molecular Weight320.51 g/mol
Exact Mass320.29
IUPAC Name2-butyl-2-ethylpropane-1,3-diol
SMILESCCCCC(CC)(CO)CO.CCCCC(CC)(CO)CO
InChIInChI=1S/2C9H20O2/c2*1-3-5-6-9(4-2,7-10)8-11/h2*10-11H,3-8H2,1-2H3
InChIKeyBGIPUMUFMJVJQF-UHFFFAOYSA-N
XLogP3.12
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.51
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-butyl-2-ethylpropane-1,3-diol;nonane-1,9-diol
CID 157049942
2,2-dipropylhexan-1-ol;2-ethyl-2-propylhexan-1-ol
CID 23057811
2-butyl-2-ethylpropane-1,3-diol;bis(octan-1-ol);titanium
CID 18718422
2-butyl-2-ethylpropane-1,3-diol;2-ethyl-2-(2-methylpropyl)propane-1,3-diol
CID 88623677
2-(2,2-dimethylpropyl)-2-ethylhexan-1-ol
CID 156689440
2-butyl-2-ethyl-5,5-dimethylhexan-1-ol
CID 66057661
2,2-dibutylpropane-1,3-diol;2,2-dipropylpropane-1,3-diol
CID 159748951
2-butyl-2-ethylpropane-1,3-diol;hexane-1,2-diol
CID 161043370
2-butyl-2-ethylpropane-1,3-diol;1,3,5-tritert-butylbenzene
CID 141204509
2-[(dimethylamino)methyl]-2-ethylhexan-1-ol
CID 18990769
2-butyl-2-ethyl-4,4-dimethylhexan-1-ol
CID 156689242
2-ethyl-2-(hydroxymethyl)pentane-1,5-diol;hydrate
CID 174549164

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-ethylpropane-1,3-diol?
The IUPAC name of 2-butyl-2-ethylpropane-1,3-diol (CID 87084275) is 2-butyl-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-butyl-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-butyl-2-ethylpropane-1,3-diol is CCCCC(CC)(CO)CO.CCCCC(CC)(CO)CO.
What is the InChIKey of 2-butyl-2-ethylpropane-1,3-diol?
The InChIKey is BGIPUMUFMJVJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H20O2/c2*1-3-5-6-9(4-2,7-10)8-11/h2*10-11H,3-8H2,1-2H3.
What are the key properties of 2-butyl-2-ethylpropane-1,3-diol?
2-butyl-2-ethylpropane-1,3-diol has a molecular weight of 320.51 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-ethylpropane-1,3-diol is sourced from PubChem (CID 87084275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).