ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate

C17H24O5 — CID 10495014

IUPACethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
SMILESC#CC(CCCC1(C(=O)OCC)CCCCC1=O)OC(C)=O
InChIInChI=1S/C17H24O5/c1-4-14(22-13(3)18)9-8-12-17(16(20)21-5-2)11-7-6-10-15(17)19/h1,14H,5-12H2,2-3H3
InChIKeyLXDNJSPWXXFGIT-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.41
Rot. Bonds7

About ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate

ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate (PubChem CID 10495014) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
PubChem CID10495014
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Nameethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate
SMILESC#CC(CCCC1(C(=O)OCC)CCCCC1=O)OC(C)=O
InChIInChI=1S/C17H24O5/c1-4-14(22-13(3)18)9-8-12-17(16(20)21-5-2)11-7-6-10-15(17)19/h1,14H,5-12H2,2-3H3
InChIKeyLXDNJSPWXXFGIT-UHFFFAOYSA-N
XLogP2.41
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
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ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
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ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
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CID 103574641
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CID 14667295
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373
ethyl 2-oxo-1-[(E)-4-oxopent-2-enyl]cyclohexane-1-carboxylate
CID 101153657
ethyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
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ethyl 2-oxo-1-(2-oxoethyl)cyclooctane-1-carboxylate
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ethyl 1-[(3E)-3-nitroiminopropyl]-2-oxocyclohexane-1-carboxylate
CID 23377742

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate (CID 10495014) is ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate is C#CC(CCCC1(C(=O)OCC)CCCCC1=O)OC(C)=O.
What is the InChIKey of ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate?
The InChIKey is LXDNJSPWXXFGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-4-14(22-13(3)18)9-8-12-17(16(20)21-5-2)11-7-6-10-15(17)19/h1,14H,5-12H2,2-3H3.
What are the key properties of ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate?
ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate has a molecular weight of 308.37 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-acetyloxyhex-5-ynyl)-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10495014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).