ethyl 2-(cyclooctanecarbonyl)pentanoate

C16H28O3 — CID 83043739

IUPACethyl 2-(cyclooctanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCCCCCC1
InChIInChI=1S/C16H28O3/c1-3-10-14(16(18)19-4-2)15(17)13-11-8-6-5-7-9-12-13/h13-14H,3-12H2,1-2H3
InChIKeyBELDGIBKIFCBCR-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-(cyclooctanecarbonyl)pentanoate

ethyl 2-(cyclooctanecarbonyl)pentanoate (PubChem CID 83043739) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 2-(cyclooctanecarbonyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(cyclooctanecarbonyl)pentanoate
PubChem CID83043739
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 2-(cyclooctanecarbonyl)pentanoate
SMILESCCCC(C(=O)OCC)C(=O)C1CCCCCCC1
InChIInChI=1S/C16H28O3/c1-3-10-14(16(18)19-4-2)15(17)13-11-8-6-5-7-9-12-13/h13-14H,3-12H2,1-2H3
InChIKeyBELDGIBKIFCBCR-UHFFFAOYSA-N
XLogP3.90
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.90
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

ethyl 2-(cyclopropanecarbonyl)pentanoate
CID 83049474
ethyl 2-(4-methylcyclohexanecarbonyl)pentanoate
CID 83049892
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
ethyl 2-(oxane-4-carbonyl)pentanoate
CID 83048896
ethyl (2R)-2-benzyl-3-cyclohexyl-3-oxopropanoate
CID 134946670
ethyl 2-(2-cyclohexyl-2-ethoxyacetyl)pentanoate
CID 116775042
2-(cyclohexanecarbonyl)butanoic acid
CID 54295609
ethyl 2-(2,2-dicyclopropylacetyl)pentanoate
CID 112743767
ethyl (2R)-2-(2-cyclohexyl-2-oxoethyl)-3-methylidene-4-oxopentanoate
CID 177480120
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
2-(cyclooctanecarbonyl)pentanenitrile
CID 79405801
5-cycloheptyl-2-ethoxycarbonylpentanoic acid
CID 54419492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclooctanecarbonyl)pentanoate?
The IUPAC name of ethyl 2-(cyclooctanecarbonyl)pentanoate (CID 83043739) is ethyl 2-(cyclooctanecarbonyl)pentanoate.
What is the SMILES notation for ethyl 2-(cyclooctanecarbonyl)pentanoate?
The canonical SMILES for ethyl 2-(cyclooctanecarbonyl)pentanoate is CCCC(C(=O)OCC)C(=O)C1CCCCCCC1.
What is the InChIKey of ethyl 2-(cyclooctanecarbonyl)pentanoate?
The InChIKey is BELDGIBKIFCBCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-10-14(16(18)19-4-2)15(17)13-11-8-6-5-7-9-12-13/h13-14H,3-12H2,1-2H3.
What are the key properties of ethyl 2-(cyclooctanecarbonyl)pentanoate?
ethyl 2-(cyclooctanecarbonyl)pentanoate has a molecular weight of 268.40 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclooctanecarbonyl)pentanoate is sourced from PubChem (CID 83043739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).