methyl 3-oxo-2-pentylcyclopentane-1-carboxylate

C12H20O3 — CID 11275881

IUPACmethyl 3-oxo-2-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1C(=O)CCC1C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3
InChIKeyUQWSOBVONQGHLN-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.34
Rot. Bonds5

About methyl 3-oxo-2-pentylcyclopentane-1-carboxylate

methyl 3-oxo-2-pentylcyclopentane-1-carboxylate (PubChem CID 11275881) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl 3-oxo-2-pentylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-2-pentylcyclopentane-1-carboxylate
PubChem CID11275881
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl 3-oxo-2-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1C(=O)CCC1C(=O)OC
InChIInChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3
InChIKeyUQWSOBVONQGHLN-UHFFFAOYSA-N
XLogP2.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-pentylcyclopentane-1-carboxylate?
The IUPAC name of methyl 3-oxo-2-pentylcyclopentane-1-carboxylate (CID 11275881) is methyl 3-oxo-2-pentylcyclopentane-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-2-pentylcyclopentane-1-carboxylate?
The canonical SMILES for methyl 3-oxo-2-pentylcyclopentane-1-carboxylate is CCCCCC1C(=O)CCC1C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-pentylcyclopentane-1-carboxylate?
The InChIKey is UQWSOBVONQGHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3.
What are the key properties of methyl 3-oxo-2-pentylcyclopentane-1-carboxylate?
methyl 3-oxo-2-pentylcyclopentane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-pentylcyclopentane-1-carboxylate is sourced from PubChem (CID 11275881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).