4-methyloxetan-2-one;prop-2-enoic acid

C7H10O4 — CID 174538914

IUPAC4-methyloxetan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.CC1CC(=O)O1
InChIInChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;1-2-3(4)5/h3H,2H2,1H3;2H,1H2,(H,4,5)
InChIKeyUCYBIYDIPFYHJN-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.58
Rot. Bonds1

About 4-methyloxetan-2-one;prop-2-enoic acid

4-methyloxetan-2-one;prop-2-enoic acid (PubChem CID 174538914) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-methyloxetan-2-one;prop-2-enoic acid.

Molecular Properties

Compound Name4-methyloxetan-2-one;prop-2-enoic acid
PubChem CID174538914
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-methyloxetan-2-one;prop-2-enoic acid
SMILESC=CC(=O)O.CC1CC(=O)O1
InChIInChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;1-2-3(4)5/h3H,2H2,1H3;2H,1H2,(H,4,5)
InChIKeyUCYBIYDIPFYHJN-UHFFFAOYSA-N
XLogP0.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
CID 68522917
4-methyloxetan-2-one;oxetan-2-one
CID 22715627
(2R,3S)-5-oxooxolane-2,3-dicarboxylic acid;5-oxooxolane-2,3-dicarboxylic acid
CID 160880182
5-acetyl-4-methyloxolan-2-one
CID 14713998
methanol;prop-2-enoic acid
CID 159043362
[2-(3-methyl-5-oxooxolan-2-yl)oxy-2-oxoethyl] prop-2-enoate
CID 59460095
(6R)-6-methyloxane-2,4-dione
CID 11804775
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
adamantane;methanol;bis(prop-2-enoic acid)
CID 158302509
4-oxooxetane-2-carboxylic acid
CID 55299922
(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
methanethiol;prop-2-enoic acid
CID 158379466

Frequently Asked Questions

What is the IUPAC name of 4-methyloxetan-2-one;prop-2-enoic acid?
The IUPAC name of 4-methyloxetan-2-one;prop-2-enoic acid (CID 174538914) is 4-methyloxetan-2-one;prop-2-enoic acid.
What is the SMILES notation for 4-methyloxetan-2-one;prop-2-enoic acid?
The canonical SMILES for 4-methyloxetan-2-one;prop-2-enoic acid is C=CC(=O)O.CC1CC(=O)O1.
What is the InChIKey of 4-methyloxetan-2-one;prop-2-enoic acid?
The InChIKey is UCYBIYDIPFYHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2.C3H4O2/c1-3-2-4(5)6-3;1-2-3(4)5/h3H,2H2,1H3;2H,1H2,(H,4,5).
What are the key properties of 4-methyloxetan-2-one;prop-2-enoic acid?
4-methyloxetan-2-one;prop-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of 0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyloxetan-2-one;prop-2-enoic acid is sourced from PubChem (CID 174538914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).