3,3-dimethyloxetan-2-one;ethenone;formaldehyde

C8H12O4 — CID 165098325

IUPAC3,3-dimethyloxetan-2-one;ethenone;formaldehyde
SMILESC=C=O.C=O.CC1(C)COC1=O
InChIInChI=1S/C5H8O2.C2H2O.CH2O/c1-5(2)3-7-4(5)6;1-2-3;1-2/h3H2,1-2H3;1H2;1H2
InChIKeyXWWHWEWHHJLVMQ-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.39
Rot. Bonds

About 3,3-dimethyloxetan-2-one;ethenone;formaldehyde

3,3-dimethyloxetan-2-one;ethenone;formaldehyde (PubChem CID 165098325) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 3,3-dimethyloxetan-2-one;ethenone;formaldehyde.

Molecular Properties

Compound Name3,3-dimethyloxetan-2-one;ethenone;formaldehyde
PubChem CID165098325
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name3,3-dimethyloxetan-2-one;ethenone;formaldehyde
SMILESC=C=O.C=O.CC1(C)COC1=O
InChIInChI=1S/C5H8O2.C2H2O.CH2O/c1-5(2)3-7-4(5)6;1-2-3;1-2/h3H2,1-2H3;1H2;1H2
InChIKeyXWWHWEWHHJLVMQ-UHFFFAOYSA-N
XLogP0.39
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

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(3S)-3-ethyl-3-methyloxetan-2-one
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5,5-dimethyltrioxane-4,6-dione
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6,6-dimethyl-1,4-dioxepan-2-one
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CID 42303356

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloxetan-2-one;ethenone;formaldehyde?
The IUPAC name of 3,3-dimethyloxetan-2-one;ethenone;formaldehyde (CID 165098325) is 3,3-dimethyloxetan-2-one;ethenone;formaldehyde.
What is the SMILES notation for 3,3-dimethyloxetan-2-one;ethenone;formaldehyde?
The canonical SMILES for 3,3-dimethyloxetan-2-one;ethenone;formaldehyde is C=C=O.C=O.CC1(C)COC1=O.
What is the InChIKey of 3,3-dimethyloxetan-2-one;ethenone;formaldehyde?
The InChIKey is XWWHWEWHHJLVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C2H2O.CH2O/c1-5(2)3-7-4(5)6;1-2-3;1-2/h3H2,1-2H3;1H2;1H2.
What are the key properties of 3,3-dimethyloxetan-2-one;ethenone;formaldehyde?
3,3-dimethyloxetan-2-one;ethenone;formaldehyde has a molecular weight of 172.18 g/mol, XLogP of 0.39, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloxetan-2-one;ethenone;formaldehyde is sourced from PubChem (CID 165098325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).