ethyl 4-methyl-8-oxooctanoate

C11H20O3 — CID 71371354

IUPACethyl 4-methyl-8-oxooctanoate
SMILESCCOC(=O)CCC(C)CCCC=O
InChIInChI=1S/C11H20O3/c1-3-14-11(13)8-7-10(2)6-4-5-9-12/h9-10H,3-8H2,1-2H3
InChIKeyVHNNALCABLKHLH-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.34
Rot. Bonds8

About ethyl 4-methyl-8-oxooctanoate

ethyl 4-methyl-8-oxooctanoate (PubChem CID 71371354) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 4-methyl-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 4-methyl-8-oxooctanoate
PubChem CID71371354
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 4-methyl-8-oxooctanoate
SMILESCCOC(=O)CCC(C)CCCC=O
InChIInChI=1S/C11H20O3/c1-3-14-11(13)8-7-10(2)6-4-5-9-12/h9-10H,3-8H2,1-2H3
InChIKeyVHNNALCABLKHLH-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-methylhexadecanedioate
CID 87116556
diethyl 4-methylpentadecanedioate
CID 87116582
ethyl (4S)-4-methylnonanoate
CID 92950939
ethyl 20-oxoicosanoate;methanol
CID 177225570
ethyl butanoate;hexanal
CID 88606790
diethyl 3-methylheptanedioate
CID 121008602
4-cyclopentylpentanal;ethyl 4-cyclopentylpentanoate
CID 162169396
diethyl (2S)-2-methylpentanedioate
CID 89120789
(5-ethoxy-1,5-dioxopentan-2-yl)azanide
CID 140663080
ethyl 4-formylhexanoate
CID 11019327
ethyl 4,5-dimethylnonanoate
CID 91431397
dipropyl 4-methylpentadecanedioate
CID 87116184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-8-oxooctanoate?
The IUPAC name of ethyl 4-methyl-8-oxooctanoate (CID 71371354) is ethyl 4-methyl-8-oxooctanoate.
What is the SMILES notation for ethyl 4-methyl-8-oxooctanoate?
The canonical SMILES for ethyl 4-methyl-8-oxooctanoate is CCOC(=O)CCC(C)CCCC=O.
What is the InChIKey of ethyl 4-methyl-8-oxooctanoate?
The InChIKey is VHNNALCABLKHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-3-14-11(13)8-7-10(2)6-4-5-9-12/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-8-oxooctanoate?
ethyl 4-methyl-8-oxooctanoate has a molecular weight of 200.28 g/mol, XLogP of 2.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-8-oxooctanoate is sourced from PubChem (CID 71371354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).