ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate

C12H20O4 — CID 135084445

IUPACethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
SMILESCCOC(=O)C(C/C(C)=C\COC)C(C)=O
InChIInChI=1S/C12H20O4/c1-5-16-12(14)11(10(3)13)8-9(2)6-7-15-4/h6,11H,5,7-8H2,1-4H3/b9-6-
InChIKeyNKOOXYHPFWCHKI-TWGQIWQCSA-N
MW228.29 g/mol
LogP1.74
Rot. Bonds7

About ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate

ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate (PubChem CID 135084445) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
PubChem CID135084445
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate
SMILESCCOC(=O)C(C/C(C)=C\COC)C(C)=O
InChIInChI=1S/C12H20O4/c1-5-16-12(14)11(10(3)13)8-9(2)6-7-15-4/h6,11H,5,7-8H2,1-4H3/b9-6-
InChIKeyNKOOXYHPFWCHKI-TWGQIWQCSA-N
XLogP1.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Geranyl acetoacetate
CID 5956805
(E)-3,7-Dimethyl-2,6-octadienyl 3-oxobutanoate
CID 54611954
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868
[(E,4S,5R,8R)-4,6,8-trimethyl-3-oxoundec-6-en-5-yl] propanoate
CID 163021824
Methyl 4-(2-(allyloxy)ethyl)-3-oxo-6-heptenoate
CID 373310
(3R,5E,10S,12E)-3,10-diacetyl-1,8-dioxacyclotetradeca-5,12-diene-2,9-dione
CID 12157073
[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate
CID 15694701
(4S,7E,11E)-4,8,12-trimethyl-1-oxacyclotrideca-7,11-dien-2-one
CID 162413549
Ethyl 2-cyclopent-3-en-1-yl-3-oxobutanoate
CID 357674
Neryl 4-methylhexanoate
CID 171120681
3,7-Dimethylocta-2,6-dien-1-yl 3-oxobutanoate
CID 278476

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate?
The IUPAC name of ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate (CID 135084445) is ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate?
The canonical SMILES for ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate is CCOC(=O)C(C/C(C)=C\COC)C(C)=O.
What is the InChIKey of ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate?
The InChIKey is NKOOXYHPFWCHKI-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-16-12(14)11(10(3)13)8-9(2)6-7-15-4/h6,11H,5,7-8H2,1-4H3/b9-6-.
What are the key properties of ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate?
ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-acetyl-6-methoxy-4-methylhex-4-enoate is sourced from PubChem (CID 135084445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).