(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate

C8H16O4 — CID 88512914

IUPAC(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(O)(O)C(C)C
InChIInChI=1S/C8H16O4/c1-5(2)7(9)12-8(10,11)6(3)4/h5-6,10-11H,1-4H3
InChIKeyOMZXFCHLSTXRQQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.48
Rot. Bonds3

About (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate

(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate (PubChem CID 88512914) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate.

Molecular Properties

Compound Name(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
PubChem CID88512914
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate
SMILESCC(C)C(=O)OC(O)(O)C(C)C
InChIInChI=1S/C8H16O4/c1-5(2)7(9)12-8(10,11)6(3)4/h5-6,10-11H,1-4H3
InChIKeyOMZXFCHLSTXRQQ-UHFFFAOYSA-N
XLogP0.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate?
The IUPAC name of (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate (CID 88512914) is (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate.
What is the SMILES notation for (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate?
The canonical SMILES for (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate is CC(C)C(=O)OC(O)(O)C(C)C.
What is the InChIKey of (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate?
The InChIKey is OMZXFCHLSTXRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-5(2)7(9)12-8(10,11)6(3)4/h5-6,10-11H,1-4H3.
What are the key properties of (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate?
(1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate has a molecular weight of 176.21 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dihydroxy-2-methylpropyl) 2-methylpropanoate is sourced from PubChem (CID 88512914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).