ethyl 6-cyclohexyl-3-oxohexanoate

C14H24O3 — CID 101146928

IUPACethyl 6-cyclohexyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCC1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyBOYUEZXRKIFPKI-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.26
Rot. Bonds7

About ethyl 6-cyclohexyl-3-oxohexanoate

ethyl 6-cyclohexyl-3-oxohexanoate (PubChem CID 101146928) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is ethyl 6-cyclohexyl-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 6-cyclohexyl-3-oxohexanoate
PubChem CID101146928
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Nameethyl 6-cyclohexyl-3-oxohexanoate
SMILESCCOC(=O)CC(=O)CCCC1CCCCC1
InChIInChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h12H,2-11H2,1H3
InChIKeyBOYUEZXRKIFPKI-UHFFFAOYSA-N
XLogP3.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 23533061
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CID 60920953
diethyl 2-[(6-cyclohexyl-3-oxohexyl)amino]nonanedioate
CID 23466293
ethyl 3-oxoheptanoate
CID 559036
ethyl (2E)-5-cyclohexyl-2-hydroxyiminopentanoate
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butyl 4-cyclopentylbutanoate
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ethyl 4-piperidin-1-ium-4-ylbutanoate
CID 27282174
ethyl 4-piperidin-4-ylbutanoate
CID 10631848
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CID 116845177

Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclohexyl-3-oxohexanoate?
The IUPAC name of ethyl 6-cyclohexyl-3-oxohexanoate (CID 101146928) is ethyl 6-cyclohexyl-3-oxohexanoate.
What is the SMILES notation for ethyl 6-cyclohexyl-3-oxohexanoate?
The canonical SMILES for ethyl 6-cyclohexyl-3-oxohexanoate is CCOC(=O)CC(=O)CCCC1CCCCC1.
What is the InChIKey of ethyl 6-cyclohexyl-3-oxohexanoate?
The InChIKey is BOYUEZXRKIFPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-2-17-14(16)11-13(15)10-6-9-12-7-4-3-5-8-12/h12H,2-11H2,1H3.
What are the key properties of ethyl 6-cyclohexyl-3-oxohexanoate?
ethyl 6-cyclohexyl-3-oxohexanoate has a molecular weight of 240.34 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclohexyl-3-oxohexanoate is sourced from PubChem (CID 101146928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).