methyl 4-acetyl-7-methyl-3-oxooct-6-enoate

C12H18O4 — CID 14689088

IUPACmethyl 4-acetyl-7-methyl-3-oxooct-6-enoate
SMILESCOC(=O)CC(=O)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C12H18O4/c1-8(2)5-6-10(9(3)13)11(14)7-12(15)16-4/h5,10H,6-7H2,1-4H3
InChIKeyLDTJHBRMPUOWCK-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.68
Rot. Bonds6

About methyl 4-acetyl-7-methyl-3-oxooct-6-enoate

methyl 4-acetyl-7-methyl-3-oxooct-6-enoate (PubChem CID 14689088) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl 4-acetyl-7-methyl-3-oxooct-6-enoate.

Molecular Properties

Compound Namemethyl 4-acetyl-7-methyl-3-oxooct-6-enoate
PubChem CID14689088
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl 4-acetyl-7-methyl-3-oxooct-6-enoate
SMILESCOC(=O)CC(=O)C(CC=C(C)C)C(C)=O
InChIInChI=1S/C12H18O4/c1-8(2)5-6-10(9(3)13)11(14)7-12(15)16-4/h5,10H,6-7H2,1-4H3
InChIKeyLDTJHBRMPUOWCK-UHFFFAOYSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.68
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'}

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Related Compounds

6-Octenoic acid, 7-methyl-3-oxo-, methyl ester
CID 10910216
4-Cyclohexene-1,3-dicarboxylic acid, 4-methyl-6-oxo-, 1,3-diethyl ester
CID 92001
Diethyl 2-(5-methyl-2-methylidenehex-4-enyl)propanedioate
CID 11334681
Methyl 3-oxo-2-[(6-oxocyclohexen-1-yl)methyl]butanoate
CID 15401314
Methyl 7-oxocyclohept-3-ene-1-carboxylate
CID 365815
4,8-Decadienoic acid, 5,9-dimethyl-2-(propionyl)-, methyl ester, (E)-
CID 5365053
Ethyl 2-acetyl-6-methyl-5-heptenoate
CID 12705511
Dimethyl 2-(2-methylidene-3-oxobutyl)propanedioate
CID 12813381
methyl (E)-4,6-dimethyl-3-oxooct-6-enoate
CID 14289182
Methyl 3-methyl-7-oxo-3-cycloheptene-1-carboxylate
CID 24974077
(1S*,5R*)-Methyl 3-acetyl-4-methyl-1,5-bis(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364440
(1S*,5R*)-Methyl 3-acetyl-1,4-dimethyl-5-(3-methylbut-2-en-1-yl)-2-oxocyclohex-3-enecarboxylate
CID 53364458

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-7-methyl-3-oxooct-6-enoate?
The IUPAC name of methyl 4-acetyl-7-methyl-3-oxooct-6-enoate (CID 14689088) is methyl 4-acetyl-7-methyl-3-oxooct-6-enoate.
What is the SMILES notation for methyl 4-acetyl-7-methyl-3-oxooct-6-enoate?
The canonical SMILES for methyl 4-acetyl-7-methyl-3-oxooct-6-enoate is COC(=O)CC(=O)C(CC=C(C)C)C(C)=O.
What is the InChIKey of methyl 4-acetyl-7-methyl-3-oxooct-6-enoate?
The InChIKey is LDTJHBRMPUOWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-8(2)5-6-10(9(3)13)11(14)7-12(15)16-4/h5,10H,6-7H2,1-4H3.
What are the key properties of methyl 4-acetyl-7-methyl-3-oxooct-6-enoate?
methyl 4-acetyl-7-methyl-3-oxooct-6-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-7-methyl-3-oxooct-6-enoate is sourced from PubChem (CID 14689088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).