methyl 4-cyclooctyl-4-oxobutanoate

C13H22O3 — CID 155214467

IUPACmethyl 4-cyclooctyl-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CCCCCCC1
InChIInChI=1S/C13H22O3/c1-16-13(15)10-9-12(14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyNGCXBKDXWHFSPR-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.87
Rot. Bonds4

About methyl 4-cyclooctyl-4-oxobutanoate

methyl 4-cyclooctyl-4-oxobutanoate (PubChem CID 155214467) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 4-cyclooctyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-cyclooctyl-4-oxobutanoate
PubChem CID155214467
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 4-cyclooctyl-4-oxobutanoate
SMILESCOC(=O)CCC(=O)C1CCCCCCC1
InChIInChI=1S/C13H22O3/c1-16-13(15)10-9-12(14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3
InChIKeyNGCXBKDXWHFSPR-UHFFFAOYSA-N
XLogP2.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(2-cyclopentyl-2-oxoethyl)sulfanylpropanoate
CID 104752257
(2,3,5,6-tetrafluorophenyl) 4-cyclodecyl-4-oxobutanoate
CID 154972317
1-cycloheptylbutan-1-one
CID 54353743
cyclohexanol;dimethyl hexanedioate
CID 19805859
4-cyclohexyl-N,N-dimethyl-4-oxobutanamide
CID 138966505
4-cyclopentyl-4-oxobutanoic acid
CID 10630985
1-cycloheptylpentan-1-one
CID 65399298
methyl 6-(cyclohexanecarbonylamino)hexanoate
CID 43404565
ethyl 8-cyclohexyl-8-oxooctanoate
CID 24727431
methyl 4-[cyclohexyl(methyl)amino]-4-oxobutanoate
CID 115174643
1-cyclohexyldecan-1-one
CID 63409715
1-cycloheptyl-4,4-dimethylpentan-1-one
CID 65399769

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclooctyl-4-oxobutanoate?
The IUPAC name of methyl 4-cyclooctyl-4-oxobutanoate (CID 155214467) is methyl 4-cyclooctyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-cyclooctyl-4-oxobutanoate?
The canonical SMILES for methyl 4-cyclooctyl-4-oxobutanoate is COC(=O)CCC(=O)C1CCCCCCC1.
What is the InChIKey of methyl 4-cyclooctyl-4-oxobutanoate?
The InChIKey is NGCXBKDXWHFSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-16-13(15)10-9-12(14)11-7-5-3-2-4-6-8-11/h11H,2-10H2,1H3.
What are the key properties of methyl 4-cyclooctyl-4-oxobutanoate?
methyl 4-cyclooctyl-4-oxobutanoate has a molecular weight of 226.32 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclooctyl-4-oxobutanoate is sourced from PubChem (CID 155214467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).