acetic acid;2-ethylpropane-1,3-diol

C11H24O8 — CID 22936080

IUPACacetic acid;2-ethylpropane-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCC(CO)CO
InChIInChI=1S/C5H12O2.3C2H4O2/c1-2-5(3-6)4-7;3*1-2(3)4/h5-7H,2-4H2,1H3;3*1H3,(H,3,4)
InChIKeyVXNDNWGKDKUQGD-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.27
Rot. Bonds3

About acetic acid;2-ethylpropane-1,3-diol

acetic acid;2-ethylpropane-1,3-diol (PubChem CID 22936080) has the molecular formula C11H24O8 and a molecular weight of 284.31 g/mol. Its IUPAC name is acetic acid;2-ethylpropane-1,3-diol.

Molecular Properties

Compound Nameacetic acid;2-ethylpropane-1,3-diol
PubChem CID22936080
Molecular FormulaC11H24O8
Molecular Weight284.31 g/mol
Exact Mass284.15
IUPAC Nameacetic acid;2-ethylpropane-1,3-diol
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CCC(CO)CO
InChIInChI=1S/C5H12O2.3C2H4O2/c1-2-5(3-6)4-7;3*1-2(3)4/h5-7H,2-4H2,1H3;3*1H3,(H,3,4)
InChIKeyVXNDNWGKDKUQGD-UHFFFAOYSA-N
XLogP0.27
TPSA152.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylpropane-1,3-diol;tris(2-methylprop-2-enoic acid)
CID 23373856
2-ethylpropane-1,3-diol;bis(prop-2-enoic acid)
CID 87649456
acetic acid;2-ethylhexane-1,6-diol
CID 175223749
acetic acid;butane-1,2-diol
CID 71357816
(4R)-4-(hydroxymethyl)hexanoic acid
CID 131845263
2-ethylpropane-1,3-diol;propane-1,3-diol
CID 137407885
2,4-bis(hydroxymethyl)hexanoic acid
CID 123629502
[(2S)-2-(hydroxymethyl)butyl] acetate
CID 58892806
acetic acid;tetraethylphosphanium
CID 159003626
acetic acid;2-methylbutane
CID 172862544
acetic acid;2-(2-bromoethyl)propane-1,3-diol
CID 53446872
5-(hydroxymethyl)-2-methylheptan-3-one
CID 158323441

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-ethylpropane-1,3-diol?
The IUPAC name of acetic acid;2-ethylpropane-1,3-diol (CID 22936080) is acetic acid;2-ethylpropane-1,3-diol.
What is the SMILES notation for acetic acid;2-ethylpropane-1,3-diol?
The canonical SMILES for acetic acid;2-ethylpropane-1,3-diol is CC(=O)O.CC(=O)O.CC(=O)O.CCC(CO)CO.
What is the InChIKey of acetic acid;2-ethylpropane-1,3-diol?
The InChIKey is VXNDNWGKDKUQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.3C2H4O2/c1-2-5(3-6)4-7;3*1-2(3)4/h5-7H,2-4H2,1H3;3*1H3,(H,3,4).
What are the key properties of acetic acid;2-ethylpropane-1,3-diol?
acetic acid;2-ethylpropane-1,3-diol has a molecular weight of 284.31 g/mol, XLogP of 0.27, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-ethylpropane-1,3-diol is sourced from PubChem (CID 22936080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).