ethane-1,2-diol;2-ethylhexane-1,3-diol;propane

C13H32O4 — CID 174469450

IUPACethane-1,2-diol;2-ethylhexane-1,3-diol;propane
SMILESCCC.CCCC(O)C(CC)CO.OCCO
InChIInChI=1S/C8H18O2.C3H8.C2H6O2/c1-3-5-8(10)7(4-2)6-9;1-3-2;3-1-2-4/h7-10H,3-6H2,1-2H3;3H2,1-2H3;3-4H,1-2H2
InChIKeyFNRQVGHJJGMLSY-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.55
Rot. Bonds6

About ethane-1,2-diol;2-ethylhexane-1,3-diol;propane

ethane-1,2-diol;2-ethylhexane-1,3-diol;propane (PubChem CID 174469450) has the molecular formula C13H32O4 and a molecular weight of 252.39 g/mol. Its IUPAC name is ethane-1,2-diol;2-ethylhexane-1,3-diol;propane.

Molecular Properties

Compound Nameethane-1,2-diol;2-ethylhexane-1,3-diol;propane
PubChem CID174469450
Molecular FormulaC13H32O4
Molecular Weight252.39 g/mol
Exact Mass252.23
IUPAC Nameethane-1,2-diol;2-ethylhexane-1,3-diol;propane
SMILESCCC.CCCC(O)C(CC)CO.OCCO
InChIInChI=1S/C8H18O2.C3H8.C2H6O2/c1-3-5-8(10)7(4-2)6-9;1-3-2;3-1-2-4/h7-10H,3-6H2,1-2H3;3H2,1-2H3;3-4H,1-2H2
InChIKeyFNRQVGHJJGMLSY-UHFFFAOYSA-N
XLogP1.55
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze ethane-1,2-diol;2-ethylhexane-1,3-diol;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-diethylpentane-1,5-diol;2-ethylhexane-1,3-diol
CID 174808442
2,3-dihydroxybutanedioic acid;2-ethylhexane-1,3-diol
CID 161019613
2-ethylhexane-1,3-diol;octane-1,3-diol
CID 160572905
2,3-dimethylhexane-2,4-diol;2-ethylhexane-1,3-diol
CID 175336862
2-ethyl-5-sulfanylpentane-1,3-diol
CID 57078966
2-butylhexane-1,3-diol
CID 18522832
4-ethylhexane-1,3-diol
CID 57229845
benzoic acid;2-ethylhexane-1,3-diol
CID 66899565
3-(aminomethyl)heptan-4-ol
CID 54499673
1-cyclopentyl-N-methylpropan-2-amine;2-ethylhexane-1,3-diol
CID 174805893
4-(2-hydroxyethyl)octane-1,5-diol
CID 173344574
4-ethyloctane-1,3-diol
CID 57022453

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;2-ethylhexane-1,3-diol;propane?
The IUPAC name of ethane-1,2-diol;2-ethylhexane-1,3-diol;propane (CID 174469450) is ethane-1,2-diol;2-ethylhexane-1,3-diol;propane.
What is the SMILES notation for ethane-1,2-diol;2-ethylhexane-1,3-diol;propane?
The canonical SMILES for ethane-1,2-diol;2-ethylhexane-1,3-diol;propane is CCC.CCCC(O)C(CC)CO.OCCO.
What is the InChIKey of ethane-1,2-diol;2-ethylhexane-1,3-diol;propane?
The InChIKey is FNRQVGHJJGMLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C3H8.C2H6O2/c1-3-5-8(10)7(4-2)6-9;1-3-2;3-1-2-4/h7-10H,3-6H2,1-2H3;3H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;2-ethylhexane-1,3-diol;propane?
ethane-1,2-diol;2-ethylhexane-1,3-diol;propane has a molecular weight of 252.39 g/mol, XLogP of 1.55, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;2-ethylhexane-1,3-diol;propane is sourced from PubChem (CID 174469450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).