acetyl 2-prop-1-en-2-ylbut-2-enoate

C9H12O3 — CID 163750148

IUPACacetyl 2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)C(=CC)C(=O)OC(C)=O
InChIInChI=1S/C9H12O3/c1-5-8(6(2)3)9(11)12-7(4)10/h5H,2H2,1,3-4H3
InChIKeyRLYAGZGHNMEVPJ-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.60
Rot. Bonds2

About acetyl 2-prop-1-en-2-ylbut-2-enoate

acetyl 2-prop-1-en-2-ylbut-2-enoate (PubChem CID 163750148) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is acetyl 2-prop-1-en-2-ylbut-2-enoate.

Molecular Properties

Compound Nameacetyl 2-prop-1-en-2-ylbut-2-enoate
PubChem CID163750148
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameacetyl 2-prop-1-en-2-ylbut-2-enoate
SMILESC=C(C)C(=CC)C(=O)OC(C)=O
InChIInChI=1S/C9H12O3/c1-5-8(6(2)3)9(11)12-7(4)10/h5H,2H2,1,3-4H3
InChIKeyRLYAGZGHNMEVPJ-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;acetyl 2-methylprop-2-enoate;hydride
CID 174757857
(E)-2-prop-1-en-2-ylbut-2-enoic acid
CID 89227365
alumane;diacetyl oxalate
CID 173325871
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
acetyloxycarbonyl 2-methylprop-2-enoate
CID 118497661
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
acetyl 2-oxopropanoate;nickel
CID 160677893
prop-1-en-2-yl acetate;hydrate
CID 175309612
(4Z)-2-methyl-3-methylidene-4-prop-1-en-2-ylhexa-1,4-diene
CID 166480860
acetyl 2-oxopropanoate;platinum(2+)
CID 159497532
methanol;prop-1-en-2-yl acetate
CID 87442615
acetyl 2-oxopropanoate;chromium
CID 160975167

Frequently Asked Questions

What is the IUPAC name of acetyl 2-prop-1-en-2-ylbut-2-enoate?
The IUPAC name of acetyl 2-prop-1-en-2-ylbut-2-enoate (CID 163750148) is acetyl 2-prop-1-en-2-ylbut-2-enoate.
What is the SMILES notation for acetyl 2-prop-1-en-2-ylbut-2-enoate?
The canonical SMILES for acetyl 2-prop-1-en-2-ylbut-2-enoate is C=C(C)C(=CC)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-prop-1-en-2-ylbut-2-enoate?
The InChIKey is RLYAGZGHNMEVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-8(6(2)3)9(11)12-7(4)10/h5H,2H2,1,3-4H3.
What are the key properties of acetyl 2-prop-1-en-2-ylbut-2-enoate?
acetyl 2-prop-1-en-2-ylbut-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-prop-1-en-2-ylbut-2-enoate is sourced from PubChem (CID 163750148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).