2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid

C27H30O10 — CID 173051638

IUPAC2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.O=CCOC(C=O)(c1ccccc1)c1ccccc1.O=CCOCC=O
InChIInChI=1S/C16H14O3.C4H6O3.C4H6O2.C3H4O2/c17-11-12-19-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1-3-7-4-2-6;1-3(2)4(5)6;1-2-3(4)5/h1-11,13H,12H2;1-2H,3-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyGOXWJKBWYLZXFM-UHFFFAOYSA-N
MW514.53 g/mol
LogP2.65
Rot. Bonds12

About 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid

2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid (PubChem CID 173051638) has the molecular formula C27H30O10 and a molecular weight of 514.53 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid
PubChem CID173051638
Molecular FormulaC27H30O10
Molecular Weight514.53 g/mol
Exact Mass514.18
IUPAC Name2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)O.O=CCOC(C=O)(c1ccccc1)c1ccccc1.O=CCOCC=O
InChIInChI=1S/C16H14O3.C4H6O3.C4H6O2.C3H4O2/c17-11-12-19-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1-3-7-4-2-6;1-3(2)4(5)6;1-2-3(4)5/h1-11,13H,12H2;1-2H,3-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5)
InChIKeyGOXWJKBWYLZXFM-UHFFFAOYSA-N
XLogP2.65
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid?
The IUPAC name of 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid (CID 173051638) is 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid.
What is the SMILES notation for 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid?
The canonical SMILES for 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)O.O=CCOC(C=O)(c1ccccc1)c1ccccc1.O=CCOCC=O.
What is the InChIKey of 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid?
The InChIKey is GOXWJKBWYLZXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O3.C4H6O3.C4H6O2.C3H4O2/c17-11-12-19-16(13-18,14-7-3-1-4-8-14)15-9-5-2-6-10-15;5-1-3-7-4-2-6;1-3(2)4(5)6;1-2-3(4)5/h1-11,13H,12H2;1-2H,3-4H2;1H2,2H3,(H,5,6);2H,1H2,(H,4,5).
What are the key properties of 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid?
2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid has a molecular weight of 514.53 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;2-(2-oxoethoxy)acetaldehyde;2-(2-oxoethoxy)-2,2-diphenylacetaldehyde;prop-2-enoic acid is sourced from PubChem (CID 173051638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).