3-methylbutane-1,2-diol;propane

C8H20O2 — CID 87383548

IUPAC3-methylbutane-1,2-diol;propane
SMILESCC(C)C(O)CO.CCC
InChIInChI=1S/C5H12O2.C3H8/c1-4(2)5(7)3-6;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3
InChIKeyKILQTAXNYNHOGW-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.41
Rot. Bonds2

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

3-methylbutane-1,2-diol;propane (PubChem CID 87383548) has the molecular formula C8H20O2 and a molecular weight of 148.25 g/mol. Its IUPAC name is 3-methylbutane-1,2-diol;propane.

Molecular Properties

Compound Name3-methylbutane-1,2-diol;propane
PubChem CID87383548
Molecular FormulaC8H20O2
Molecular Weight148.25 g/mol
Exact Mass148.15
IUPAC Name3-methylbutane-1,2-diol;propane
SMILESCC(C)C(O)CO.CCC
InChIInChI=1S/C5H12O2.C3H8/c1-4(2)5(7)3-6;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3
InChIKeyKILQTAXNYNHOGW-UHFFFAOYSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929
(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
CID 10558771
(2S)-2-propan-2-ylpentane-1,3-diol
CID 59911349
butane;butane-1,2,3,4-tetrol
CID 155273073
(2R,3R)-butane-1,2,3-triol
CID 6398419
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
pentane-1,2,3-triol
CID 547785
(2S,3S)-pentane-1,2,3-triol
CID 11636797
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
3-methylselanylbutane-1,2-diol
CID 176907957
3-ethoxy-4-methylpentane-1,2-diol
CID 23384895
2-propan-2-ylheptane-1,3,4,5-tetrol
CID 118683322

Frequently Asked Questions

What is the IUPAC name of 3-methylbutane-1,2-diol;propane?
The IUPAC name of 3-methylbutane-1,2-diol;propane (CID 87383548) is 3-methylbutane-1,2-diol;propane.
What is the SMILES notation for 3-methylbutane-1,2-diol;propane?
The canonical SMILES for 3-methylbutane-1,2-diol;propane is CC(C)C(O)CO.CCC.
What is the InChIKey of 3-methylbutane-1,2-diol;propane?
The InChIKey is KILQTAXNYNHOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C3H8/c1-4(2)5(7)3-6;1-3-2/h4-7H,3H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-methylbutane-1,2-diol;propane?
3-methylbutane-1,2-diol;propane has a molecular weight of 148.25 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutane-1,2-diol;propane is sourced from PubChem (CID 87383548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).