ethane;2-methylpropane-1,3-diol

C6H16O2 — CID 87127502

IUPACethane;2-methylpropane-1,3-diol
SMILESCC.CC(CO)CO
InChIInChI=1S/C4H10O2.C2H6/c1-4(2-5)3-6;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyLQUUXAXCFUMGGW-UHFFFAOYSA-N
MW120.19 g/mol
LogP0.63
Rot. Bonds2

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

ethane;2-methylpropane-1,3-diol (PubChem CID 87127502) has the molecular formula C6H16O2 and a molecular weight of 120.19 g/mol. Its IUPAC name is ethane;2-methylpropane-1,3-diol.

Molecular Properties

Compound Nameethane;2-methylpropane-1,3-diol
PubChem CID87127502
Molecular FormulaC6H16O2
Molecular Weight120.19 g/mol
Exact Mass120.12
IUPAC Nameethane;2-methylpropane-1,3-diol
SMILESCC.CC(CO)CO
InChIInChI=1S/C4H10O2.C2H6/c1-4(2-5)3-6;1-2/h4-6H,2-3H2,1H3;1-2H3
InChIKeyLQUUXAXCFUMGGW-UHFFFAOYSA-N
XLogP0.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.19
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane-1,3-diol?
The IUPAC name of ethane;2-methylpropane-1,3-diol (CID 87127502) is ethane;2-methylpropane-1,3-diol.
What is the SMILES notation for ethane;2-methylpropane-1,3-diol?
The canonical SMILES for ethane;2-methylpropane-1,3-diol is CC.CC(CO)CO.
What is the InChIKey of ethane;2-methylpropane-1,3-diol?
The InChIKey is LQUUXAXCFUMGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C2H6/c1-4(2-5)3-6;1-2/h4-6H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;2-methylpropane-1,3-diol?
ethane;2-methylpropane-1,3-diol has a molecular weight of 120.19 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane-1,3-diol is sourced from PubChem (CID 87127502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).