ethyl (E)-6-methyl-3-oxooct-6-enoate

C11H18O3 — CID 10798015

IUPACethyl (E)-6-methyl-3-oxooct-6-enoate
SMILESC/C=C(\C)CCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-9(3)6-7-10(12)8-11(13)14-5-2/h4H,5-8H2,1-3H3/b9-4+
InChIKeyTYCBHEFWQWUACV-RUDMXATFSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds6

About ethyl (E)-6-methyl-3-oxooct-6-enoate

ethyl (E)-6-methyl-3-oxooct-6-enoate (PubChem CID 10798015) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (E)-6-methyl-3-oxooct-6-enoate.

Molecular Properties

Compound Nameethyl (E)-6-methyl-3-oxooct-6-enoate
PubChem CID10798015
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (E)-6-methyl-3-oxooct-6-enoate
SMILESC/C=C(\C)CCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-9(3)6-7-10(12)8-11(13)14-5-2/h4H,5-8H2,1-3H3/b9-4+
InChIKeyTYCBHEFWQWUACV-RUDMXATFSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.26
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

diethyl 3,16-dioxooctadecanedioate
CID 23533061
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl 3-oxoheptanoate
CID 559036
ethyl 7-methyl-3-oxooct-7-enoate
CID 86161613
ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
ethyl 5-amino-4-methylpent-4-enoate
CID 174433191
ethyl 4-bromo-3-methylbut-3-enoate
CID 174775720
diethyl propanedioate;3-O-ethyl 1-O-methyl propanedioate
CID 91497468
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-6-methyl-3-oxooct-6-enoate?
The IUPAC name of ethyl (E)-6-methyl-3-oxooct-6-enoate (CID 10798015) is ethyl (E)-6-methyl-3-oxooct-6-enoate.
What is the SMILES notation for ethyl (E)-6-methyl-3-oxooct-6-enoate?
The canonical SMILES for ethyl (E)-6-methyl-3-oxooct-6-enoate is C/C=C(\C)CCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl (E)-6-methyl-3-oxooct-6-enoate?
The InChIKey is TYCBHEFWQWUACV-RUDMXATFSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-9(3)6-7-10(12)8-11(13)14-5-2/h4H,5-8H2,1-3H3/b9-4+.
What are the key properties of ethyl (E)-6-methyl-3-oxooct-6-enoate?
ethyl (E)-6-methyl-3-oxooct-6-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-6-methyl-3-oxooct-6-enoate is sourced from PubChem (CID 10798015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).