benzene;dimethoxymethane;prop-2-enoic acid

C12H18O4 — CID 174603186

IUPACbenzene;dimethoxymethane;prop-2-enoic acid
SMILESC=CC(=O)O.COCOC.c1ccccc1
InChIInChI=1S/C6H6.C3H8O2.C3H4O2/c1-2-4-6-5-3-1;1-4-3-5-2;1-2-3(4)5/h1-6H;3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyMYIFBMMYVMDJRJ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.18
Rot. Bonds3

About benzene;dimethoxymethane;prop-2-enoic acid

benzene;dimethoxymethane;prop-2-enoic acid (PubChem CID 174603186) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is benzene;dimethoxymethane;prop-2-enoic acid.

Molecular Properties

Compound Namebenzene;dimethoxymethane;prop-2-enoic acid
PubChem CID174603186
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebenzene;dimethoxymethane;prop-2-enoic acid
SMILESC=CC(=O)O.COCOC.c1ccccc1
InChIInChI=1S/C6H6.C3H8O2.C3H4O2/c1-2-4-6-5-3-1;1-4-3-5-2;1-2-3(4)5/h1-6H;3H2,1-2H3;2H,1H2,(H,4,5)
InChIKeyMYIFBMMYVMDJRJ-UHFFFAOYSA-N
XLogP2.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methoxymethane;prop-2-enoic acid
CID 22665045
dimethoxymethane;methyl prop-2-enoate
CID 162245850
2-methoxyethanol;prop-2-enoic acid;titanium
CID 22899396
methanol;prop-2-enoic acid
CID 159043362
ethanol;prop-2-enoic acid
CID 159350313
2-(hydroxymethyl)-2-(methoxymethyl)propane-1,3-diol;prop-2-enoic acid
CID 174613094
benzene-1,4-diol;methoxymethane;prop-2-enoic acid
CID 67882333
methanethiol;prop-2-enoic acid
CID 158379466
bis(prop-1-ene);prop-2-enoic acid
CID 118194844
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hydrochloride
CID 22354205
prop-2-enoic acid;hexahydrate
CID 172682107

Frequently Asked Questions

What is the IUPAC name of benzene;dimethoxymethane;prop-2-enoic acid?
The IUPAC name of benzene;dimethoxymethane;prop-2-enoic acid (CID 174603186) is benzene;dimethoxymethane;prop-2-enoic acid.
What is the SMILES notation for benzene;dimethoxymethane;prop-2-enoic acid?
The canonical SMILES for benzene;dimethoxymethane;prop-2-enoic acid is C=CC(=O)O.COCOC.c1ccccc1.
What is the InChIKey of benzene;dimethoxymethane;prop-2-enoic acid?
The InChIKey is MYIFBMMYVMDJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H8O2.C3H4O2/c1-2-4-6-5-3-1;1-4-3-5-2;1-2-3(4)5/h1-6H;3H2,1-2H3;2H,1H2,(H,4,5).
What are the key properties of benzene;dimethoxymethane;prop-2-enoic acid?
benzene;dimethoxymethane;prop-2-enoic acid has a molecular weight of 226.27 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dimethoxymethane;prop-2-enoic acid is sourced from PubChem (CID 174603186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).