ethyl (Z)-2-acetyl-4-methylhex-2-enoate

C11H18O3 — CID 25137440

IUPACethyl (Z)-2-acetyl-4-methylhex-2-enoate
SMILESCCOC(=O)/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-8(3)7-10(9(4)12)11(13)14-6-2/h7-8H,5-6H2,1-4H3/b10-7-
InChIKeyOEGGWLCRPPQIKZ-YFHOEESVSA-N
MW198.26 g/mol
LogP2.11
Rot. Bonds5

About ethyl (Z)-2-acetyl-4-methylhex-2-enoate

ethyl (Z)-2-acetyl-4-methylhex-2-enoate (PubChem CID 25137440) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-4-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-4-methylhex-2-enoate
PubChem CID25137440
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (Z)-2-acetyl-4-methylhex-2-enoate
SMILESCCOC(=O)/C(=C\C(C)CC)C(C)=O
InChIInChI=1S/C11H18O3/c1-5-8(3)7-10(9(4)12)11(13)14-6-2/h7-8H,5-6H2,1-4H3/b10-7-
InChIKeyOEGGWLCRPPQIKZ-YFHOEESVSA-N
XLogP2.11
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.11
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': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2,4-dimethylhex-2-enoate
CID 12550546
ethyl 2-acetyl-4-methyltridec-2-enoate
CID 76619441
ethyl (Z)-2-fluoro-4-methylhex-2-enoate
CID 24806138
ethyl (2E)-2-(hydroxymethylidene)-3-oxobutanoate
CID 11073689
ethyl 2-butyl-4-methylhex-2-enoate
CID 123825599
diethyl 2-(2,3-dimethylbutylidene)propanedioate
CID 90311904
acetylene;diethyl 2-ethylidenepropanedioate
CID 90822746
ethyl 2-oxo(213C)propanoate
CID 71309469
diethyl 2-ethylidene-3-oxobutanedioate
CID 123295779
diethyl 2-(3-methylbut-2-enylidene)propanedioate
CID 10987948
ethyl (Z,4R)-2-fluoro-5-hydroxy-4-methylpent-2-enoate
CID 15709367
ethyl 2-acetylhept-2-enoate
CID 72741409

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyl-4-methylhex-2-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-4-methylhex-2-enoate (CID 25137440) is ethyl (Z)-2-acetyl-4-methylhex-2-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-4-methylhex-2-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-4-methylhex-2-enoate is CCOC(=O)/C(=C\C(C)CC)C(C)=O.
What is the InChIKey of ethyl (Z)-2-acetyl-4-methylhex-2-enoate?
The InChIKey is OEGGWLCRPPQIKZ-YFHOEESVSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-8(3)7-10(9(4)12)11(13)14-6-2/h7-8H,5-6H2,1-4H3/b10-7-.
What are the key properties of ethyl (Z)-2-acetyl-4-methylhex-2-enoate?
ethyl (Z)-2-acetyl-4-methylhex-2-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-4-methylhex-2-enoate is sourced from PubChem (CID 25137440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).