pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate

C17H30O3 — CID 54471337

IUPACpentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
SMILESCCCCCOC(=O)CC1CCC(=O)C1CCCCC
InChIInChI=1S/C17H30O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyXIOTXECTQIXTNR-UHFFFAOYSA-N
MW282.42 g/mol
LogP4.29
Rot. Bonds10

About pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate

pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate (PubChem CID 54471337) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate.

Molecular Properties

Compound Namepentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
PubChem CID54471337
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Namepentyl 2-(3-oxo-2-pentylcyclopentyl)acetate
SMILESCCCCCOC(=O)CC1CCC(=O)C1CCCCC
InChIInChI=1S/C17H30O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyXIOTXECTQIXTNR-UHFFFAOYSA-N
XLogP4.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-oxo-2-pentylcyclopentyl)acetate
CID 15452634
butyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]heptanoate
CID 22797043
ethane-1,2-diol;methyl 2-[(1S,2S)-3-oxo-2-pentylcyclopentyl]acetate
CID 154944035
methyl 2-[(1S,2S)-2-butyl-3-oxocyclopentyl]acetate
CID 154944016
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158
hexyl 7-[(1R,2S)-2-[(3S)-4,4-difluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796891
butyl 7-[(1R,2S)-2-[3-[(2-methylpropan-2-yl)oxy]octyl]-5-oxocyclopentyl]heptanoate
CID 18594645
ethyl 7-[(1R,2S)-2-octyl-5-oxocyclopentyl]-2-oxoheptanoate
CID 54107228
2-[(1R,2R)-3-hydroxy-2-pentylcyclopentyl]acetic acid;2-[(1R,2R)-3-oxo-2-pentylcyclopentyl]acetic acid
CID 157449570
propan-2-yl 7-[(1R,2S)-2-hexyl-5-oxocyclopentyl]heptanoate
CID 22797039
butyl 7-[(1R,2S)-2-[(3S)-4-fluoro-3-hydroxyoctyl]-5-oxocyclopentyl]heptanoate
CID 22796890
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207

Frequently Asked Questions

What is the IUPAC name of pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate?
The IUPAC name of pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate (CID 54471337) is pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate.
What is the SMILES notation for pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate?
The canonical SMILES for pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate is CCCCCOC(=O)CC1CCC(=O)C1CCCCC.
What is the InChIKey of pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate?
The InChIKey is XIOTXECTQIXTNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-3-5-7-9-15-14(10-11-16(15)18)13-17(19)20-12-8-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate?
pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate has a molecular weight of 282.42 g/mol, XLogP of 4.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-(3-oxo-2-pentylcyclopentyl)acetate is sourced from PubChem (CID 54471337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).