acetyl 2-acetyl-3-ethylpent-2-enoate;methanol

C12H20O5 — CID 174522658

IUPACacetyl 2-acetyl-3-ethylpent-2-enoate;methanol
SMILESCCC(CC)=C(C(C)=O)C(=O)OC(C)=O.CO
InChIInChI=1S/C11H16O4.CH4O/c1-5-9(6-2)10(7(3)12)11(14)15-8(4)13;1-2/h5-6H2,1-4H3;2H,1H3
InChIKeyUNMDKLXMGLZXNM-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.39
Rot. Bonds4

About acetyl 2-acetyl-3-ethylpent-2-enoate;methanol

acetyl 2-acetyl-3-ethylpent-2-enoate;methanol (PubChem CID 174522658) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is acetyl 2-acetyl-3-ethylpent-2-enoate;methanol.

Molecular Properties

Compound Nameacetyl 2-acetyl-3-ethylpent-2-enoate;methanol
PubChem CID174522658
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameacetyl 2-acetyl-3-ethylpent-2-enoate;methanol
SMILESCCC(CC)=C(C(C)=O)C(=O)OC(C)=O.CO
InChIInChI=1S/C11H16O4.CH4O/c1-5-9(6-2)10(7(3)12)11(14)15-8(4)13;1-2/h5-6H2,1-4H3;2H,1H3
InChIKeyUNMDKLXMGLZXNM-UHFFFAOYSA-N
XLogP1.39
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

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CID 160677893
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acetyl 2-oxopropanoate;chromium
CID 160975167
alumane;diacetyl oxalate
CID 173325871
calcium;acetyl 2-oxopropanoate;alumane;hydride
CID 174860382
acetyl 2-oxopropanoate;trichloroalumane
CID 174672999
acetyl 2,3,4,5,6-pentaoxoheptanoate
CID 134388279
acetyl 2-methyl-4-oxopent-2-enoate
CID 175251426
acetyl propanoate;cobalt
CID 88660334
acetyl propanoate;copper
CID 174868474
acetyl acetate;hydrochloride
CID 87138027
acetyl acetate;chromium(2+)
CID 19978523

Frequently Asked Questions

What is the IUPAC name of acetyl 2-acetyl-3-ethylpent-2-enoate;methanol?
The IUPAC name of acetyl 2-acetyl-3-ethylpent-2-enoate;methanol (CID 174522658) is acetyl 2-acetyl-3-ethylpent-2-enoate;methanol.
What is the SMILES notation for acetyl 2-acetyl-3-ethylpent-2-enoate;methanol?
The canonical SMILES for acetyl 2-acetyl-3-ethylpent-2-enoate;methanol is CCC(CC)=C(C(C)=O)C(=O)OC(C)=O.CO.
What is the InChIKey of acetyl 2-acetyl-3-ethylpent-2-enoate;methanol?
The InChIKey is UNMDKLXMGLZXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4.CH4O/c1-5-9(6-2)10(7(3)12)11(14)15-8(4)13;1-2/h5-6H2,1-4H3;2H,1H3.
What are the key properties of acetyl 2-acetyl-3-ethylpent-2-enoate;methanol?
acetyl 2-acetyl-3-ethylpent-2-enoate;methanol has a molecular weight of 244.29 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-acetyl-3-ethylpent-2-enoate;methanol is sourced from PubChem (CID 174522658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).