oxaldehydoyl 2-methylprop-2-enoate

C6H6O4 — CID 87845932

IUPACoxaldehydoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C=O
InChIInChI=1S/C6H6O4/c1-4(2)6(9)10-5(8)3-7/h3H,1H2,2H3
InChIKeyVHEASIBVOUWYBF-UHFFFAOYSA-N
MW142.11 g/mol
LogP-0.17
Rot. Bonds2

About oxaldehydoyl 2-methylprop-2-enoate

oxaldehydoyl 2-methylprop-2-enoate (PubChem CID 87845932) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is oxaldehydoyl 2-methylprop-2-enoate.

Molecular Properties

Compound Nameoxaldehydoyl 2-methylprop-2-enoate
PubChem CID87845932
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Nameoxaldehydoyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(=O)C=O
InChIInChI=1S/C6H6O4/c1-4(2)6(9)10-5(8)3-7/h3H,1H2,2H3
InChIKeyVHEASIBVOUWYBF-UHFFFAOYSA-N
XLogP-0.17
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

oxaldehydoyl 2-oxopropanoate
CID 54511142
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
4-O-(2-methylprop-2-enoyl) 1-O-(2-oxoethyl) (Z)-but-2-enedioate
CID 87846210
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
2-methylprop-2-enoyloxymethanethioic S-acid
CID 175561499
sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
1-O-(2-hydroxyethyl) 4-O-(2-methylprop-2-enoyl) (Z)-but-2-enedioate
CID 155095280

Frequently Asked Questions

What is the IUPAC name of oxaldehydoyl 2-methylprop-2-enoate?
The IUPAC name of oxaldehydoyl 2-methylprop-2-enoate (CID 87845932) is oxaldehydoyl 2-methylprop-2-enoate.
What is the SMILES notation for oxaldehydoyl 2-methylprop-2-enoate?
The canonical SMILES for oxaldehydoyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(=O)C=O.
What is the InChIKey of oxaldehydoyl 2-methylprop-2-enoate?
The InChIKey is VHEASIBVOUWYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-4(2)6(9)10-5(8)3-7/h3H,1H2,2H3.
What are the key properties of oxaldehydoyl 2-methylprop-2-enoate?
oxaldehydoyl 2-methylprop-2-enoate has a molecular weight of 142.11 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxaldehydoyl 2-methylprop-2-enoate is sourced from PubChem (CID 87845932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).