4-methylpentan-2-yl cyclopentanecarboxylate

C12H22O2 — CID 3024057

IUPAC4-methylpentan-2-yl cyclopentanecarboxylate
SMILESCC(C)CC(C)OC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3
InChIKeyAGGULZKSGBOSKI-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds4

About 4-methylpentan-2-yl cyclopentanecarboxylate

4-methylpentan-2-yl cyclopentanecarboxylate (PubChem CID 3024057) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 4-methylpentan-2-yl cyclopentanecarboxylate.

Molecular Properties

Compound Name4-methylpentan-2-yl cyclopentanecarboxylate
PubChem CID3024057
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name4-methylpentan-2-yl cyclopentanecarboxylate
SMILESCC(C)CC(C)OC(=O)C1CCCC1
InChIInChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3
InChIKeyAGGULZKSGBOSKI-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl cyclopentanecarboxylate?
The IUPAC name of 4-methylpentan-2-yl cyclopentanecarboxylate (CID 3024057) is 4-methylpentan-2-yl cyclopentanecarboxylate.
What is the SMILES notation for 4-methylpentan-2-yl cyclopentanecarboxylate?
The canonical SMILES for 4-methylpentan-2-yl cyclopentanecarboxylate is CC(C)CC(C)OC(=O)C1CCCC1.
What is the InChIKey of 4-methylpentan-2-yl cyclopentanecarboxylate?
The InChIKey is AGGULZKSGBOSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)8-10(3)14-12(13)11-6-4-5-7-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl cyclopentanecarboxylate?
4-methylpentan-2-yl cyclopentanecarboxylate has a molecular weight of 198.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl cyclopentanecarboxylate is sourced from PubChem (CID 3024057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).