methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate

C13H22O4 — CID 14284284

IUPACmethyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=O)C1CCCCCO
InChIInChI=1S/C13H22O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h10-11,14H,2-9H2,1H3
InChIKeyPVQCVMHRMVBXSO-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.70
Rot. Bonds7

About methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate

methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate (PubChem CID 14284284) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate
PubChem CID14284284
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namemethyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate
SMILESCOC(=O)CC1CCC(=O)C1CCCCCO
InChIInChI=1S/C13H22O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h10-11,14H,2-9H2,1H3
InChIKeyPVQCVMHRMVBXSO-UHFFFAOYSA-N
XLogP1.70
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate?
The IUPAC name of methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate (CID 14284284) is methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate.
What is the SMILES notation for methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate?
The canonical SMILES for methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate is COC(=O)CC1CCC(=O)C1CCCCCO.
What is the InChIKey of methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate?
The InChIKey is PVQCVMHRMVBXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-17-13(16)9-10-6-7-12(15)11(10)5-3-2-4-8-14/h10-11,14H,2-9H2,1H3.
What are the key properties of methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate?
methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate has a molecular weight of 242.31 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(5-hydroxypentyl)-3-oxocyclopentyl]acetate is sourced from PubChem (CID 14284284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).