(1-tert-butylcyclopentyl)methyl acetate

C12H22O2 — CID 21363579

IUPAC(1-tert-butylcyclopentyl)methyl acetate
SMILESCC(=O)OCC1(C(C)(C)C)CCCC1
InChIInChI=1S/C12H22O2/c1-10(13)14-9-12(11(2,3)4)7-5-6-8-12/h5-9H2,1-4H3
InChIKeyXITLTJOBQLHKEV-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.16
Rot. Bonds2

About (1-tert-butylcyclopentyl)methyl acetate

(1-tert-butylcyclopentyl)methyl acetate (PubChem CID 21363579) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is (1-tert-butylcyclopentyl)methyl acetate.

Molecular Properties

Compound Name(1-tert-butylcyclopentyl)methyl acetate
PubChem CID21363579
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name(1-tert-butylcyclopentyl)methyl acetate
SMILESCC(=O)OCC1(C(C)(C)C)CCCC1
InChIInChI=1S/C12H22O2/c1-10(13)14-9-12(11(2,3)4)7-5-6-8-12/h5-9H2,1-4H3
InChIKeyXITLTJOBQLHKEV-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylcyclopentyl)methyl acetate?
The IUPAC name of (1-tert-butylcyclopentyl)methyl acetate (CID 21363579) is (1-tert-butylcyclopentyl)methyl acetate.
What is the SMILES notation for (1-tert-butylcyclopentyl)methyl acetate?
The canonical SMILES for (1-tert-butylcyclopentyl)methyl acetate is CC(=O)OCC1(C(C)(C)C)CCCC1.
What is the InChIKey of (1-tert-butylcyclopentyl)methyl acetate?
The InChIKey is XITLTJOBQLHKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-10(13)14-9-12(11(2,3)4)7-5-6-8-12/h5-9H2,1-4H3.
What are the key properties of (1-tert-butylcyclopentyl)methyl acetate?
(1-tert-butylcyclopentyl)methyl acetate has a molecular weight of 198.31 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylcyclopentyl)methyl acetate is sourced from PubChem (CID 21363579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).