ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate

C17H30O4 — CID 116775042

IUPACethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C(OCC)C1CCCCC1
InChIInChI=1S/C17H30O4/c1-4-10-14(17(19)21-6-3)15(18)16(20-5-2)13-11-8-7-9-12-13/h13-14,16H,4-12H2,1-3H3
InChIKeyZSXHGIAALQSNTE-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.52
Rot. Bonds9

About ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate

ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate (PubChem CID 116775042) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate
PubChem CID116775042
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Nameethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C(OCC)C1CCCCC1
InChIInChI=1S/C17H30O4/c1-4-10-14(17(19)21-6-3)15(18)16(20-5-2)13-11-8-7-9-12-13/h13-14,16H,4-12H2,1-3H3
InChIKeyZSXHGIAALQSNTE-UHFFFAOYSA-N
XLogP3.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-1-ethoxy-3-ethylpentan-2-one
CID 116751188
ethyl 2-(2,2-dicyclopropylacetyl)pentanoate
CID 112743767
1-cycloheptyl-1-ethoxypentan-2-one
CID 83226001
ethyl 2-(cyclooctanecarbonyl)pentanoate
CID 83043739
1,2-dicyclohexyl-2-ethoxyethanone
CID 70193866
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
1-cycloheptyl-2-cyclopropyl-2-ethoxyethanone
CID 116709413
diethyl 2-(5-cyclopentylhexyl)propanedioate
CID 70540896
ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
(1-ethoxy-2-methylprop-2-enyl)cyclohexane
CID 139654619
ethyl 2-cyclopentylpropanoate
CID 10654733
ethyl (2R)-3-amino-2-cyclohexylpropanoate
CID 86315774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate?
The IUPAC name of ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate (CID 116775042) is ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate.
What is the SMILES notation for ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate?
The canonical SMILES for ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate is CCCC(C(=O)OCC)C(=O)C(OCC)C1CCCCC1.
What is the InChIKey of ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate?
The InChIKey is ZSXHGIAALQSNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-4-10-14(17(19)21-6-3)15(18)16(20-5-2)13-11-8-7-9-12-13/h13-14,16H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate?
ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate has a molecular weight of 298.42 g/mol, XLogP of 3.52, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate is sourced from PubChem (CID 116775042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).