[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate

C12H18O3 — CID 24974933

IUPAC[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(C)=O)C(=O)OC/C=C/C
InChIInChI=1S/C12H18O3/c1-5-7-8-15-12(14)11(10(4)13)9(3)6-2/h5-7,9,11H,2,8H2,1,3-4H3/b7-5+
InChIKeyNBABCGPOFKLJQH-FNORWQNLSA-N
MW210.27 g/mol
LogP2.13
Rot. Bonds6

About [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate

[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate (PubChem CID 24974933) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate.

Molecular Properties

Compound Name[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate
PubChem CID24974933
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate
SMILESC=CC(C)C(C(C)=O)C(=O)OC/C=C/C
InChIInChI=1S/C12H18O3/c1-5-7-8-15-12(14)11(10(4)13)9(3)6-2/h5-7,9,11H,2,8H2,1,3-4H3/b7-5+
InChIKeyNBABCGPOFKLJQH-FNORWQNLSA-N
XLogP2.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.13
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'}

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Related Compounds

Prop-2-enyl 2-acetylpent-4-enoate
CID 348802
Ethyl 2-acetyl-3-methylpent-4-enoate
CID 13863387
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
ethyl (E)-2-acetylhex-4-enoate
CID 5970460
ethyl (Z)-2-acetylhex-4-enoate
CID 54603270
[(1R,5S)-4-oxo-5-propan-2-ylcyclopent-2-en-1-yl] acetate
CID 122215311
ethyl (Z)-2-acetyl-6-acetyloxy-4-methylhex-4-enoate
CID 135071817
ethyl (E)-2-acetyl-5-methyl-6-(3-methylbut-2-enoxy)hex-4-enoate
CID 135073060
ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
CID 135084445
Penta-3,4-dienyl 2-acetylpent-4-enoate
CID 135084499
4-Pentenoic acid, 2-acetyl-2,3-dimethyl-, ethyl ester
CID 539695
4-Hexenoic acid, 2-acetyl-2,3-dimethyl-, ethyl ester, (E)-(stereoisomer 1)
CID 5363407

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate?
The IUPAC name of [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate (CID 24974933) is [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate.
What is the SMILES notation for [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate?
The canonical SMILES for [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate is C=CC(C)C(C(C)=O)C(=O)OC/C=C/C.
What is the InChIKey of [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate?
The InChIKey is NBABCGPOFKLJQH-FNORWQNLSA-N. The full InChI is InChI=1S/C12H18O3/c1-5-7-8-15-12(14)11(10(4)13)9(3)6-2/h5-7,9,11H,2,8H2,1,3-4H3/b7-5+.
What are the key properties of [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate?
[(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate has a molecular weight of 210.27 g/mol, XLogP of 2.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl] 2-acetyl-3-methylpent-4-enoate is sourced from PubChem (CID 24974933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).