ethyl 1-octyl-2-oxocyclopentane-1-carboxylate

C16H28O3 — CID 14921673

IUPACethyl 1-octyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C16H28O3/c1-3-5-6-7-8-9-12-16(15(18)19-4-2)13-10-11-14(16)17/h3-13H2,1-2H3
InChIKeyJZFFCCMYSFMHHE-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.04
Rot. Bonds9

About ethyl 1-octyl-2-oxocyclopentane-1-carboxylate

ethyl 1-octyl-2-oxocyclopentane-1-carboxylate (PubChem CID 14921673) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is ethyl 1-octyl-2-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-octyl-2-oxocyclopentane-1-carboxylate
PubChem CID14921673
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Nameethyl 1-octyl-2-oxocyclopentane-1-carboxylate
SMILESCCCCCCCCC1(C(=O)OCC)CCCC1=O
InChIInChI=1S/C16H28O3/c1-3-5-6-7-8-9-12-16(15(18)19-4-2)13-10-11-14(16)17/h3-13H2,1-2H3
InChIKeyJZFFCCMYSFMHHE-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylbut-2-enyl 2-oxo-1-pentylcyclopentane-1-carboxylate
CID 139728726
2-[(1S)-1-ethoxycarbonyl-2-oxocyclopentyl]acetic acid
CID 3246182
diethyl 2-[2-(1-ethoxycarbonyl-2-oxocycloheptyl)ethyl]propanedioate
CID 100980818
ethyl 2-oxo-1-(3-oxopropyl)cyclohexane-1-carboxylate
CID 11107046
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
propyl 1-(2-acetyloxyethyl)-2-oxocyclopentane-1-carboxylate
CID 139990043
methyl 2-oxo-1-propylcyclopentane-1-carboxylate
CID 10535487
ethyl 6-oxo-2-undecyloxane-2-carboxylate
CID 11484210
ethyl 1-(bromomethyl)-2-oxocyclododecane-1-carboxylate
CID 14667295
ethyl (1R)-1-(2,3-dihydroxypropyl)-2-oxocyclopentane-1-carboxylate
CID 170615998
ethyl 1-[(E)-4-(1-ethoxycarbonyl-2-oxocycloheptyl)but-2-enyl]-2-oxocycloheptane-1-carboxylate
CID 11154373

Frequently Asked Questions

What is the IUPAC name of ethyl 1-octyl-2-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl 1-octyl-2-oxocyclopentane-1-carboxylate (CID 14921673) is ethyl 1-octyl-2-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl 1-octyl-2-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl 1-octyl-2-oxocyclopentane-1-carboxylate is CCCCCCCCC1(C(=O)OCC)CCCC1=O.
What is the InChIKey of ethyl 1-octyl-2-oxocyclopentane-1-carboxylate?
The InChIKey is JZFFCCMYSFMHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-3-5-6-7-8-9-12-16(15(18)19-4-2)13-10-11-14(16)17/h3-13H2,1-2H3.
What are the key properties of ethyl 1-octyl-2-oxocyclopentane-1-carboxylate?
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate has a molecular weight of 268.40 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-octyl-2-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 14921673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).