propoxymethyl 2,2-dimethylpropanoate

C9H18O3 — CID 89008018

IUPACpropoxymethyl 2,2-dimethylpropanoate
SMILESCCCOCOC(=O)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-5-6-11-7-12-8(10)9(2,3)4/h5-7H2,1-4H3
InChIKeyYSSKQNJKDAFYIP-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.96
Rot. Bonds4

About propoxymethyl 2,2-dimethylpropanoate

propoxymethyl 2,2-dimethylpropanoate (PubChem CID 89008018) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is propoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namepropoxymethyl 2,2-dimethylpropanoate
PubChem CID89008018
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Namepropoxymethyl 2,2-dimethylpropanoate
SMILESCCCOCOC(=O)C(C)(C)C
InChIInChI=1S/C9H18O3/c1-5-6-11-7-12-8(10)9(2,3)4/h5-7H2,1-4H3
InChIKeyYSSKQNJKDAFYIP-UHFFFAOYSA-N
XLogP1.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;butanoyloxymethyl 2,2-dimethylpropanoate;hydride
CID 175483775
2-(2-butoxyethoxy)ethyl 2,2-dimethylpropanoate
CID 88970613
ethoxycarbonyloxymethyl 2,2-dimethylpropanoate
CID 153463655
heptadecyl 2,2-dimethylpropanoate
CID 568514
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
undecyl 2,2-dimethylpropanoate;hydrochloride
CID 174740380
aminooxymethyl 2,2-dimethylpropanoate;1,1-diethylhydrazine
CID 145424099
2-propoxyethyl 2-amino-3,3-dimethylbutanoate
CID 63687085
2-aminooxyethyl 2,2-dimethylpropanoate
CID 130209024
bis(2,2-dimethylpropanoyloxymethyl) undecanedioate
CID 91593861
dimethylphosphoryloxymethyl 2,2-dimethylpropanoate
CID 59034886
methylcarbamoyloxymethyl 2,2-dimethylpropanoate
CID 126555369

Frequently Asked Questions

What is the IUPAC name of propoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of propoxymethyl 2,2-dimethylpropanoate (CID 89008018) is propoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for propoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for propoxymethyl 2,2-dimethylpropanoate is CCCOCOC(=O)C(C)(C)C.
What is the InChIKey of propoxymethyl 2,2-dimethylpropanoate?
The InChIKey is YSSKQNJKDAFYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-5-6-11-7-12-8(10)9(2,3)4/h5-7H2,1-4H3.
What are the key properties of propoxymethyl 2,2-dimethylpropanoate?
propoxymethyl 2,2-dimethylpropanoate has a molecular weight of 174.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 89008018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).