ethane-1,2-diol;3-methylbutane-1,3-diol

C7H18O4 — CID 174420399

IUPACethane-1,2-diol;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.OCCO
InChIInChI=1S/C5H12O2.C2H6O2/c1-5(2,7)3-4-6;3-1-2-4/h6-7H,3-4H2,1-2H3;3-4H,1-2H2
InChIKeyPPCVBFABBQRDTK-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.89
Rot. Bonds3

About ethane-1,2-diol;3-methylbutane-1,3-diol

ethane-1,2-diol;3-methylbutane-1,3-diol (PubChem CID 174420399) has the molecular formula C7H18O4 and a molecular weight of 166.22 g/mol. Its IUPAC name is ethane-1,2-diol;3-methylbutane-1,3-diol.

Molecular Properties

Compound Nameethane-1,2-diol;3-methylbutane-1,3-diol
PubChem CID174420399
Molecular FormulaC7H18O4
Molecular Weight166.22 g/mol
Exact Mass166.12
IUPAC Nameethane-1,2-diol;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.OCCO
InChIInChI=1S/C5H12O2.C2H6O2/c1-5(2,7)3-4-6;3-1-2-4/h6-7H,3-4H2,1-2H3;3-4H,1-2H2
InChIKeyPPCVBFABBQRDTK-UHFFFAOYSA-N
XLogP-0.89
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-methylbutane-1,3-diol;octakis(propan-2-ol)
CID 173348529
furan-2,5-dione;3-methylbutane-1,3-diol
CID 170851722
3-methylbutane-1,3-diol;pentane-1,2-diol
CID 155047966
4-[(3-hydroxy-3-methylbutyl)amino]-3,3-dimethylbutan-1-ol
CID 106146641
3,3-dimethylbutan-1-ol;ethane
CID 155708762
3-methyl-4-sulfanylbutane-1,3-diol
CID 87233206
3-methyl-3-methylbutan-1-ol
CID 23523624
3-amino-3-methylbutan-1-ol
CID 641000
8,11-dimethyldodecane-1,8,11-triol
CID 90439782
ethane-1,2-diol;ethane-1,1,1,2,2,2-hexol
CID 174329815
2-amino-5-methylhexane-2,5-diol
CID 175528069
pentane-1,3,3-triol
CID 22001019

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;3-methylbutane-1,3-diol?
The IUPAC name of ethane-1,2-diol;3-methylbutane-1,3-diol (CID 174420399) is ethane-1,2-diol;3-methylbutane-1,3-diol.
What is the SMILES notation for ethane-1,2-diol;3-methylbutane-1,3-diol?
The canonical SMILES for ethane-1,2-diol;3-methylbutane-1,3-diol is CC(C)(O)CCO.OCCO.
What is the InChIKey of ethane-1,2-diol;3-methylbutane-1,3-diol?
The InChIKey is PPCVBFABBQRDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C2H6O2/c1-5(2,7)3-4-6;3-1-2-4/h6-7H,3-4H2,1-2H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;3-methylbutane-1,3-diol?
ethane-1,2-diol;3-methylbutane-1,3-diol has a molecular weight of 166.22 g/mol, XLogP of -0.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;3-methylbutane-1,3-diol is sourced from PubChem (CID 174420399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).