4,4-dimethyl-3-oxopentanoic acid;nitrous acid

C7H13NO5 — CID 174583020

IUPAC4,4-dimethyl-3-oxopentanoic acid;nitrous acid
SMILESCC(C)(C)C(=O)CC(=O)O.O=NO
InChIInChI=1S/C7H12O3.HNO2/c1-7(2,3)5(8)4-6(9)10;2-1-3/h4H2,1-3H3,(H,9,10);(H,2,3)
InChIKeyIMHJTYZKVUCMKN-UHFFFAOYSA-N
MW191.18 g/mol
LogP1.22
Rot. Bonds2

About 4,4-dimethyl-3-oxopentanoic acid;nitrous acid

4,4-dimethyl-3-oxopentanoic acid;nitrous acid (PubChem CID 174583020) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 4,4-dimethyl-3-oxopentanoic acid;nitrous acid.

Molecular Properties

Compound Name4,4-dimethyl-3-oxopentanoic acid;nitrous acid
PubChem CID174583020
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name4,4-dimethyl-3-oxopentanoic acid;nitrous acid
SMILESCC(C)(C)C(=O)CC(=O)O.O=NO
InChIInChI=1S/C7H12O3.HNO2/c1-7(2,3)5(8)4-6(9)10;2-1-3/h4H2,1-3H3,(H,9,10);(H,2,3)
InChIKeyIMHJTYZKVUCMKN-UHFFFAOYSA-N
XLogP1.22
TPSA104.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-oxopentanoic acid;nitrous acid?
The IUPAC name of 4,4-dimethyl-3-oxopentanoic acid;nitrous acid (CID 174583020) is 4,4-dimethyl-3-oxopentanoic acid;nitrous acid.
What is the SMILES notation for 4,4-dimethyl-3-oxopentanoic acid;nitrous acid?
The canonical SMILES for 4,4-dimethyl-3-oxopentanoic acid;nitrous acid is CC(C)(C)C(=O)CC(=O)O.O=NO.
What is the InChIKey of 4,4-dimethyl-3-oxopentanoic acid;nitrous acid?
The InChIKey is IMHJTYZKVUCMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3.HNO2/c1-7(2,3)5(8)4-6(9)10;2-1-3/h4H2,1-3H3,(H,9,10);(H,2,3).
What are the key properties of 4,4-dimethyl-3-oxopentanoic acid;nitrous acid?
4,4-dimethyl-3-oxopentanoic acid;nitrous acid has a molecular weight of 191.18 g/mol, XLogP of 1.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-oxopentanoic acid;nitrous acid is sourced from PubChem (CID 174583020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).