3-oxo-2-pentylcyclopentane-1-carboxylate

C11H17O3- — CID 21443730

IUPAC3-oxo-2-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1C(=O)CCC1C(=O)[O-]
InChIInChI=1S/C11H18O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h8-9H,2-7H2,1H3,(H,13,14)/p-1
InChIKeyGYVKBCQTUZYODT-UHFFFAOYSA-M
MW197.25 g/mol
LogP0.91
Rot. Bonds5

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

3-oxo-2-pentylcyclopentane-1-carboxylate (PubChem CID 21443730) has the molecular formula C11H17O3- and a molecular weight of 197.25 g/mol. Its IUPAC name is 3-oxo-2-pentylcyclopentane-1-carboxylate.

Molecular Properties

Compound Name3-oxo-2-pentylcyclopentane-1-carboxylate
PubChem CID21443730
Molecular FormulaC11H17O3-
Molecular Weight197.25 g/mol
Exact Mass197.12
IUPAC Name3-oxo-2-pentylcyclopentane-1-carboxylate
SMILESCCCCCC1C(=O)CCC1C(=O)[O-]
InChIInChI=1S/C11H18O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h8-9H,2-7H2,1H3,(H,13,14)/p-1
InChIKeyGYVKBCQTUZYODT-UHFFFAOYSA-M
XLogP0.91
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.25
LogP ≤ 50.91
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 3-oxo-2-pentylcyclopentane-1-carboxylate?
The IUPAC name of 3-oxo-2-pentylcyclopentane-1-carboxylate (CID 21443730) is 3-oxo-2-pentylcyclopentane-1-carboxylate.
What is the SMILES notation for 3-oxo-2-pentylcyclopentane-1-carboxylate?
The canonical SMILES for 3-oxo-2-pentylcyclopentane-1-carboxylate is CCCCCC1C(=O)CCC1C(=O)[O-].
What is the InChIKey of 3-oxo-2-pentylcyclopentane-1-carboxylate?
The InChIKey is GYVKBCQTUZYODT-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H18O3/c1-2-3-4-5-8-9(11(13)14)6-7-10(8)12/h8-9H,2-7H2,1H3,(H,13,14)/p-1.
What are the key properties of 3-oxo-2-pentylcyclopentane-1-carboxylate?
3-oxo-2-pentylcyclopentane-1-carboxylate has a molecular weight of 197.25 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pentylcyclopentane-1-carboxylate is sourced from PubChem (CID 21443730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).