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

C10H24O4 — CID 155047966

IUPAC3-methylbutane-1,3-diol;pentane-1,2-diol
SMILESCC(C)(O)CCO.CCCC(O)CO
InChIInChI=1S/2C5H12O2/c1-5(2,7)3-4-6;1-2-3-5(7)4-6/h6-7H,3-4H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyNJGUNMQZZQEJKM-UHFFFAOYSA-N
MW208.30 g/mol
LogP0.28
Rot. Bonds5

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

3-methylbutane-1,3-diol;pentane-1,2-diol (PubChem CID 155047966) has the molecular formula C10H24O4 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methylbutane-1,3-diol;pentane-1,2-diol.

Molecular Properties

Compound Name3-methylbutane-1,3-diol;pentane-1,2-diol
PubChem CID155047966
Molecular FormulaC10H24O4
Molecular Weight208.30 g/mol
Exact Mass208.17
IUPAC Name3-methylbutane-1,3-diol;pentane-1,2-diol
SMILESCC(C)(O)CCO.CCCC(O)CO
InChIInChI=1S/2C5H12O2/c1-5(2,7)3-4-6;1-2-3-5(7)4-6/h6-7H,3-4H2,1-2H3;5-7H,2-4H2,1H3
InChIKeyNJGUNMQZZQEJKM-UHFFFAOYSA-N
XLogP0.28
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 50.28
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
ethane-1,2-diol;3-methylbutane-1,3-diol
CID 174420399
butane-1,2,4-triol;2-methylpropane-1,2,3-triol
CID 157412120
pentane-1,2-diol;propanoic acid
CID 71342512
hexane-1,3-diol;hydrochloride
CID 141150111
tetrakis(hexane-1,3-diol);titanium
CID 173060887
15-methylhexadecane-1,12,15-triol
CID 90439897
hexane-1,2-diol;hexane-1,2,6-triol
CID 22728671
tris(propane-1,1,1-triol);bis(propane-1,2,3-triol)
CID 173016399
2,4-dimethylpentane-2,3,4-triol;propane-1,2,3-triol
CID 161347790
decane-1,10-diol;nonane-1,2-diol
CID 174889231
4-aminoheptane-1,3,3-triol
CID 140684101

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1,3-diol;pentane-1,2-diol?
The IUPAC name of 3-methylbutane-1,3-diol;pentane-1,2-diol (CID 155047966) is 3-methylbutane-1,3-diol;pentane-1,2-diol.
What is the SMILES notation for 3-methylbutane-1,3-diol;pentane-1,2-diol?
The canonical SMILES for 3-methylbutane-1,3-diol;pentane-1,2-diol is CC(C)(O)CCO.CCCC(O)CO.
What is the InChIKey of 3-methylbutane-1,3-diol;pentane-1,2-diol?
The InChIKey is NJGUNMQZZQEJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12O2/c1-5(2,7)3-4-6;1-2-3-5(7)4-6/h6-7H,3-4H2,1-2H3;5-7H,2-4H2,1H3.
What are the key properties of 3-methylbutane-1,3-diol;pentane-1,2-diol?
3-methylbutane-1,3-diol;pentane-1,2-diol has a molecular weight of 208.30 g/mol, XLogP of 0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1,3-diol;pentane-1,2-diol is sourced from PubChem (CID 155047966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).