bis(2-methylpropanoic acid);propane-1,3-diol

C11H24O6 — CID 174945729

IUPACbis(2-methylpropanoic acid);propane-1,3-diol
SMILESCC(C)C(=O)O.CC(C)C(=O)O.OCCCO
InChIInChI=1S/2C4H8O2.C3H8O2/c2*1-3(2)4(5)6;4-2-1-3-5/h2*3H,1-2H3,(H,5,6);4-5H,1-3H2
InChIKeyZWQWCQRGIDJGSJ-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.82
Rot. Bonds4

About bis(2-methylpropanoic acid);propane-1,3-diol

bis(2-methylpropanoic acid);propane-1,3-diol (PubChem CID 174945729) has the molecular formula C11H24O6 and a molecular weight of 252.31 g/mol. Its IUPAC name is bis(2-methylpropanoic acid);propane-1,3-diol.

Molecular Properties

Compound Namebis(2-methylpropanoic acid);propane-1,3-diol
PubChem CID174945729
Molecular FormulaC11H24O6
Molecular Weight252.31 g/mol
Exact Mass252.16
IUPAC Namebis(2-methylpropanoic acid);propane-1,3-diol
SMILESCC(C)C(=O)O.CC(C)C(=O)O.OCCCO
InChIInChI=1S/2C4H8O2.C3H8O2/c2*1-3(2)4(5)6;4-2-1-3-5/h2*3H,1-2H3,(H,5,6);4-5H,1-3H2
InChIKeyZWQWCQRGIDJGSJ-UHFFFAOYSA-N
XLogP0.82
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropanoic acid
CID 173073412
azane;2-methylpropanoic acid;hydrate
CID 161320294
alumane;2-methylpropanoic acid
CID 173068323
cerium;tris(2-methylpropanoic acid)
CID 153360547
2-methylpropanoic acid;ruthenium
CID 88674751
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
dichloromethane;2-methylpropanoic acid
CID 161358956
acetic acid;azane;butane-1,4-diol
CID 175568117
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602
butan-1-ol;ethanol;2-hydroxypropanoic acid
CID 158306418
hexane-1,6-diamine;2-methylpropanoic acid
CID 21426939

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoic acid);propane-1,3-diol?
The IUPAC name of bis(2-methylpropanoic acid);propane-1,3-diol (CID 174945729) is bis(2-methylpropanoic acid);propane-1,3-diol.
What is the SMILES notation for bis(2-methylpropanoic acid);propane-1,3-diol?
The canonical SMILES for bis(2-methylpropanoic acid);propane-1,3-diol is CC(C)C(=O)O.CC(C)C(=O)O.OCCCO.
What is the InChIKey of bis(2-methylpropanoic acid);propane-1,3-diol?
The InChIKey is ZWQWCQRGIDJGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H8O2.C3H8O2/c2*1-3(2)4(5)6;4-2-1-3-5/h2*3H,1-2H3,(H,5,6);4-5H,1-3H2.
What are the key properties of bis(2-methylpropanoic acid);propane-1,3-diol?
bis(2-methylpropanoic acid);propane-1,3-diol has a molecular weight of 252.31 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoic acid);propane-1,3-diol is sourced from PubChem (CID 174945729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).