2-methylpentane-2,4-diolate

C6H12O2-2 — CID 12685362

IUPAC2-methylpentane-2,4-diolate
SMILESCC([O-])CC(C)(C)[O-]
InChIInChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h5H,4H2,1-3H3/q-2
InChIKeyGRGSIEDHAKFMNU-UHFFFAOYSA-N
MW116.16 g/mol
LogP-0.74
Rot. Bonds2

About 2-methylpentane-2,4-diolate

2-methylpentane-2,4-diolate (PubChem CID 12685362) has the molecular formula C6H12O2-2 and a molecular weight of 116.16 g/mol. Its IUPAC name is 2-methylpentane-2,4-diolate.

Molecular Properties

Compound Name2-methylpentane-2,4-diolate
PubChem CID12685362
Molecular FormulaC6H12O2-2
Molecular Weight116.16 g/mol
Exact Mass116.08
IUPAC Name2-methylpentane-2,4-diolate
SMILESCC([O-])CC(C)(C)[O-]
InChIInChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h5H,4H2,1-3H3/q-2
InChIKeyGRGSIEDHAKFMNU-UHFFFAOYSA-N
XLogP-0.74
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.16
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylpentane-2,4-diolate?
The IUPAC name of 2-methylpentane-2,4-diolate (CID 12685362) is 2-methylpentane-2,4-diolate.
What is the SMILES notation for 2-methylpentane-2,4-diolate?
The canonical SMILES for 2-methylpentane-2,4-diolate is CC([O-])CC(C)(C)[O-].
What is the InChIKey of 2-methylpentane-2,4-diolate?
The InChIKey is GRGSIEDHAKFMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h5H,4H2,1-3H3/q-2.
What are the key properties of 2-methylpentane-2,4-diolate?
2-methylpentane-2,4-diolate has a molecular weight of 116.16 g/mol, XLogP of -0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane-2,4-diolate is sourced from PubChem (CID 12685362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).