ethyl 7-methyl-3-oxooct-7-enoate

C11H18O3 — CID 86161613

IUPACethyl 7-methyl-3-oxooct-7-enoate
SMILESC=C(C)CCCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h2,4-8H2,1,3H3
InChIKeyXQJUSYTYKNUCLD-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.26
Rot. Bonds7

About ethyl 7-methyl-3-oxooct-7-enoate

ethyl 7-methyl-3-oxooct-7-enoate (PubChem CID 86161613) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl 7-methyl-3-oxooct-7-enoate.

Molecular Properties

Compound Nameethyl 7-methyl-3-oxooct-7-enoate
PubChem CID86161613
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl 7-methyl-3-oxooct-7-enoate
SMILESC=C(C)CCCC(=O)CC(=O)OCC
InChIInChI=1S/C11H18O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h2,4-8H2,1,3H3
InChIKeyXQJUSYTYKNUCLD-UHFFFAOYSA-N
XLogP2.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
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
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ethyl 6-methyl-4-oxohept-6-enoate
CID 15103077
ethyl 3-oxodec-9-enoate
CID 10036105
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
ethyl N-(4-methylpent-4-enyl)carbamate
CID 123482675
ethyl 5-[2-(5-ethoxy-3,5-dioxopentyl)sulfanylethylsulfanyl]-3-oxopentanoate
CID 42626259
ethyl 6-cyclohexyl-3-oxohexanoate
CID 101146928
ethyl 5-prop-1-en-2-yloxypentanoate
CID 87413357
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
methyl 6-methylhept-6-enoate
CID 12590016

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-3-oxooct-7-enoate?
The IUPAC name of ethyl 7-methyl-3-oxooct-7-enoate (CID 86161613) is ethyl 7-methyl-3-oxooct-7-enoate.
What is the SMILES notation for ethyl 7-methyl-3-oxooct-7-enoate?
The canonical SMILES for ethyl 7-methyl-3-oxooct-7-enoate is C=C(C)CCCC(=O)CC(=O)OCC.
What is the InChIKey of ethyl 7-methyl-3-oxooct-7-enoate?
The InChIKey is XQJUSYTYKNUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h2,4-8H2,1,3H3.
What are the key properties of ethyl 7-methyl-3-oxooct-7-enoate?
ethyl 7-methyl-3-oxooct-7-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-3-oxooct-7-enoate is sourced from PubChem (CID 86161613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).