acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate

C20H26O13 — CID 174719964

IUPACacetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)O.C=CC(=O)OC(=O)C=C.C=CC(=O)OC(C)=O.CC(=O)O.CC(=O)OC(C)=O
InChIInChI=1S/C6H6O3.C5H6O3.C4H6O3.C3H4O2.C2H4O2/c1-3-5(7)9-6(8)4-2;1-3-5(7)8-4(2)6;1-3(5)7-4(2)6;1-2-3(4)5;1-2(3)4/h3-4H,1-2H2;3H,1H2,2H3;1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyIYFXAUURBLPHIR-UHFFFAOYSA-N
MW474.42 g/mol
LogP1.13
Rot. Bonds4

About acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate

acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate (PubChem CID 174719964) has the molecular formula C20H26O13 and a molecular weight of 474.42 g/mol. Its IUPAC name is acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate.

Molecular Properties

Compound Nameacetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
PubChem CID174719964
Molecular FormulaC20H26O13
Molecular Weight474.42 g/mol
Exact Mass474.14
IUPAC Nameacetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
SMILESC=CC(=O)O.C=CC(=O)OC(=O)C=C.C=CC(=O)OC(C)=O.CC(=O)O.CC(=O)OC(C)=O
InChIInChI=1S/C6H6O3.C5H6O3.C4H6O3.C3H4O2.C2H4O2/c1-3-5(7)9-6(8)4-2;1-3-5(7)8-4(2)6;1-3(5)7-4(2)6;1-2-3(4)5;1-2(3)4/h3-4H,1-2H2;3H,1H2,2H3;1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4)
InChIKeyIYFXAUURBLPHIR-UHFFFAOYSA-N
XLogP1.13
TPSA204.71 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-4-acetyloxy-4-oxobut-2-enoic acid;prop-2-enoic acid
CID 157496128
acetyl prop-2-enoate;ethene
CID 157340658
acetic acid;acetyl acetate;ethenyl acetate
CID 158501483
(Z)-but-2-enedioic acid;bis(methyl prop-2-enoate)
CID 174373219
[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
CID 139618081
acetyl acetate;3-hydroxypropyl prop-2-enoate
CID 146356068
acetyl prop-2-enoate;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175291581
prop-2-enoyl prop-2-enoate;toluene
CID 159749457
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
methoxymethane;prop-2-enoic acid
CID 22665045
methanol;prop-2-enoic acid
CID 159043362
prop-2-eneperoxoic acid;prop-2-enoic acid
CID 18459501

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The IUPAC name of acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate (CID 174719964) is acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate.
What is the SMILES notation for acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The canonical SMILES for acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate is C=CC(=O)O.C=CC(=O)OC(=O)C=C.C=CC(=O)OC(C)=O.CC(=O)O.CC(=O)OC(C)=O.
What is the InChIKey of acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate?
The InChIKey is IYFXAUURBLPHIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C5H6O3.C4H6O3.C3H4O2.C2H4O2/c1-3-5(7)9-6(8)4-2;1-3-5(7)8-4(2)6;1-3(5)7-4(2)6;1-2-3(4)5;1-2(3)4/h3-4H,1-2H2;3H,1H2,2H3;1-2H3;2H,1H2,(H,4,5);1H3,(H,3,4).
What are the key properties of acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate?
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate has a molecular weight of 474.42 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate is sourced from PubChem (CID 174719964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).