acetic acid;ethenyl 2,2-dimethylpropanoate

C9H16O4 — CID 162337931

IUPACacetic acid;ethenyl 2,2-dimethylpropanoate
SMILESC=COC(=O)C(C)(C)C.CC(=O)O
InChIInChI=1S/C7H12O2.C2H4O2/c1-5-9-6(8)7(2,3)4;1-2(3)4/h5H,1H2,2-4H3;1H3,(H,3,4)
InChIKeyHZZSIOGOFWPJBY-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.81
Rot. Bonds1

About acetic acid;ethenyl 2,2-dimethylpropanoate

acetic acid;ethenyl 2,2-dimethylpropanoate (PubChem CID 162337931) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is acetic acid;ethenyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameacetic acid;ethenyl 2,2-dimethylpropanoate
PubChem CID162337931
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameacetic acid;ethenyl 2,2-dimethylpropanoate
SMILESC=COC(=O)C(C)(C)C.CC(=O)O
InChIInChI=1S/C7H12O2.C2H4O2/c1-5-9-6(8)7(2,3)4;1-2(3)4/h5H,1H2,2-4H3;1H3,(H,3,4)
InChIKeyHZZSIOGOFWPJBY-UHFFFAOYSA-N
XLogP1.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze acetic acid;ethenyl 2,2-dimethylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethene;ethenyl 2,2-dimethylpropanoate
CID 159810443
acetic acid;ethenyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 174733583
bis((Z)-but-2-enedioic acid);ethenyl acetate
CID 172778933
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483
ethenyl 2,2,4,4-tetramethylpentanoate
CID 19774400
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
ethenyl acetate
CID 7904
(Z)-but-2-enedioic acid;ethene;ethenyl acetate
CID 174897820
ethenyl 2-(hydroxymethyl)-2-methylbutanoate
CID 58709244
carbonofluoridic acid;ethenyl acetate
CID 157176220
lithium;formyl 2,2-dimethylpropanoate;hydride
CID 174785944
strontium;formyl 2,2-dimethylpropanoate;hydride
CID 174490906

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethenyl 2,2-dimethylpropanoate?
The IUPAC name of acetic acid;ethenyl 2,2-dimethylpropanoate (CID 162337931) is acetic acid;ethenyl 2,2-dimethylpropanoate.
What is the SMILES notation for acetic acid;ethenyl 2,2-dimethylpropanoate?
The canonical SMILES for acetic acid;ethenyl 2,2-dimethylpropanoate is C=COC(=O)C(C)(C)C.CC(=O)O.
What is the InChIKey of acetic acid;ethenyl 2,2-dimethylpropanoate?
The InChIKey is HZZSIOGOFWPJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.C2H4O2/c1-5-9-6(8)7(2,3)4;1-2(3)4/h5H,1H2,2-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethenyl 2,2-dimethylpropanoate?
acetic acid;ethenyl 2,2-dimethylpropanoate has a molecular weight of 188.22 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethenyl 2,2-dimethylpropanoate is sourced from PubChem (CID 162337931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).