bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol

C16H32O6-2 — CID 53400269

IUPACbis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(O)C(C)(C)CO
InChIInChI=1S/C8H18O2.2C4H8O2/c1-6(2)7(10)8(3,4)5-9;2*1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;2*3H,1-2H3,(H,5,6)/p-2
InChIKeyJXOHZSPZKSGSBN-UHFFFAOYSA-L
MW320.43 g/mol
LogP-0.19
Rot. Bonds5

About bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol

bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol (PubChem CID 53400269) has the molecular formula C16H32O6-2 and a molecular weight of 320.43 g/mol. Its IUPAC name is bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol.

Molecular Properties

Compound Namebis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol
PubChem CID53400269
Molecular FormulaC16H32O6-2
Molecular Weight320.43 g/mol
Exact Mass320.22
IUPAC Namebis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol
SMILESCC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(O)C(C)(C)CO
InChIInChI=1S/C8H18O2.2C4H8O2/c1-6(2)7(10)8(3,4)5-9;2*1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;2*3H,1-2H3,(H,5,6)/p-2
InChIKeyJXOHZSPZKSGSBN-UHFFFAOYSA-L
XLogP-0.19
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-methylpropane;2,2,4-trimethylpentane-1,3-diol
CID 160920366
2,2,4-trimethylpentane-1,3-diol;hydrate
CID 176902266
acetyl acetate;2,2,4-trimethylpentane-1,3-diol
CID 146303073
2,4-dihydroxy-3,3-dimethylbutanoate
CID 3283973
lithium 2,4-dihydroxy-3,3-dimethylbutanoate
CID 23668631
phthalic acid;2,2,4-trimethylpentane-1,3-diol
CID 86754841
benzene-1,3-dicarboxylic acid;bis(2,2,4-trimethylpentane-1,3-diol)
CID 70478069
dilithium bis(2-methylpropanoate)
CID 86626069
calcium bis(2-methylpropanoate)
CID 102602609
barium(2+);bis(2-methylpropanoate)
CID 23219604
tris(2-methylpropanoate);thallium(3+)
CID 173444614
lithium (3R)-3,5-dihydroxy-4,4-dimethylpentanoate
CID 23703538

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol?
The IUPAC name of bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol (CID 53400269) is bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol.
What is the SMILES notation for bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol?
The canonical SMILES for bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol is CC(C)C(=O)[O-].CC(C)C(=O)[O-].CC(C)C(O)C(C)(C)CO.
What is the InChIKey of bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol?
The InChIKey is JXOHZSPZKSGSBN-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H18O2.2C4H8O2/c1-6(2)7(10)8(3,4)5-9;2*1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;2*3H,1-2H3,(H,5,6)/p-2.
What are the key properties of bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol?
bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol has a molecular weight of 320.43 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropanoate);2,2,4-trimethylpentane-1,3-diol is sourced from PubChem (CID 53400269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).