but-3-en-2-yl 2-acetylbut-2-enoate

C10H14O3 — CID 71427747

IUPACbut-3-en-2-yl 2-acetylbut-2-enoate
SMILESC=CC(C)OC(=O)C(=CC)C(C)=O
InChIInChI=1S/C10H14O3/c1-5-7(3)13-10(12)9(6-2)8(4)11/h5-7H,1H2,2-4H3
InChIKeyQDIVVBQSTAXCPV-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.64
Rot. Bonds4

About but-3-en-2-yl 2-acetylbut-2-enoate

but-3-en-2-yl 2-acetylbut-2-enoate (PubChem CID 71427747) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is but-3-en-2-yl 2-acetylbut-2-enoate.

Molecular Properties

Compound Namebut-3-en-2-yl 2-acetylbut-2-enoate
PubChem CID71427747
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namebut-3-en-2-yl 2-acetylbut-2-enoate
SMILESC=CC(C)OC(=O)C(=CC)C(C)=O
InChIInChI=1S/C10H14O3/c1-5-7(3)13-10(12)9(6-2)8(4)11/h5-7H,1H2,2-4H3
InChIKeyQDIVVBQSTAXCPV-UHFFFAOYSA-N
XLogP1.64
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

but-3-en-2-yl 2-methylprop-2-enoate;carbonic acid
CID 175587057
[(2R)-but-3-en-2-yl] acetate
CID 11378468
[(2S)-but-3-en-2-yl] N,N-di(propan-2-yl)carbamate
CID 12901919
but-3-en-2-yl ethyl carbonate
CID 11137281
4-hydroxypent-1-en-3-yl acetate
CID 130149697
methyl (Z)-2-acetyl-4-methylpent-2-enoate
CID 23247156
3-ethylidene-5-hydroxyhexane-2,4-dione
CID 88902854
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
CID 88811779
4-O-but-3-en-2-yl 1-O-ethyl (Z)-but-2-enedioate
CID 141238011
diethylamino 2-acetylbut-2-enoate
CID 174392869
acetyl 2-prop-1-en-2-ylbut-2-enoate
CID 163750148
4-but-3-en-2-yloxycarbonylbenzoic acid
CID 54316715

Frequently Asked Questions

What is the IUPAC name of but-3-en-2-yl 2-acetylbut-2-enoate?
The IUPAC name of but-3-en-2-yl 2-acetylbut-2-enoate (CID 71427747) is but-3-en-2-yl 2-acetylbut-2-enoate.
What is the SMILES notation for but-3-en-2-yl 2-acetylbut-2-enoate?
The canonical SMILES for but-3-en-2-yl 2-acetylbut-2-enoate is C=CC(C)OC(=O)C(=CC)C(C)=O.
What is the InChIKey of but-3-en-2-yl 2-acetylbut-2-enoate?
The InChIKey is QDIVVBQSTAXCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-5-7(3)13-10(12)9(6-2)8(4)11/h5-7H,1H2,2-4H3.
What are the key properties of but-3-en-2-yl 2-acetylbut-2-enoate?
but-3-en-2-yl 2-acetylbut-2-enoate has a molecular weight of 182.22 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-en-2-yl 2-acetylbut-2-enoate is sourced from PubChem (CID 71427747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).