formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate

C7H12O5 — CID 87296746

IUPACformyloxymethyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OCOC=O
InChIInChI=1S/C7H12O5/c1-7(2,3-8)6(10)12-5-11-4-9/h4,8H,3,5H2,1-2H3
InChIKeyDTESUCWZLDRPRR-UHFFFAOYSA-N
MW176.17 g/mol
LogP-0.32
Rot. Bonds5

About formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate

formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 87296746) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nameformyloxymethyl 3-hydroxy-2,2-dimethylpropanoate
PubChem CID87296746
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Nameformyloxymethyl 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)C(=O)OCOC=O
InChIInChI=1S/C7H12O5/c1-7(2,3-8)6(10)12-5-11-4-9/h4,8H,3,5H2,1-2H3
InChIKeyDTESUCWZLDRPRR-UHFFFAOYSA-N
XLogP-0.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate (CID 87296746) is formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)C(=O)OCOC=O.
What is the InChIKey of formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is DTESUCWZLDRPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5/c1-7(2,3-8)6(10)12-5-11-4-9/h4,8H,3,5H2,1-2H3.
What are the key properties of formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate?
formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 176.17 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for formyloxymethyl 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 87296746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).