formyl 2,2-dimethylpropanoate

C6H10O3 — CID 11804789

IUPACformyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC=O
InChIInChI=1S/C6H10O3/c1-6(2,3)5(8)9-4-7/h4H,1-3H3
InChIKeyVWWMTZUQZBRXJY-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.73
Rot. Bonds1

About formyl 2,2-dimethylpropanoate

formyl 2,2-dimethylpropanoate (PubChem CID 11804789) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is formyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameformyl 2,2-dimethylpropanoate
PubChem CID11804789
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Nameformyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC=O
InChIInChI=1S/C6H10O3/c1-6(2,3)5(8)9-4-7/h4H,1-3H3
InChIKeyVWWMTZUQZBRXJY-UHFFFAOYSA-N
XLogP0.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formyl 2,2-dimethylpropanoate?
The IUPAC name of formyl 2,2-dimethylpropanoate (CID 11804789) is formyl 2,2-dimethylpropanoate.
What is the SMILES notation for formyl 2,2-dimethylpropanoate?
The canonical SMILES for formyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC=O.
What is the InChIKey of formyl 2,2-dimethylpropanoate?
The InChIKey is VWWMTZUQZBRXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-6(2,3)5(8)9-4-7/h4H,1-3H3.
What are the key properties of formyl 2,2-dimethylpropanoate?
formyl 2,2-dimethylpropanoate has a molecular weight of 130.14 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11804789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).