tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate

C13H24O3 — CID 58557598

IUPACtert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate
SMILESCCC1CC(CO)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O3/c1-5-10-6-9(8-14)7-11(10)12(15)16-13(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyDZHURUCQHCWNDB-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate

tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate (PubChem CID 58557598) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate
PubChem CID58557598
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Nametert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate
SMILESCCC1CC(CO)CC1C(=O)OC(C)(C)C
InChIInChI=1S/C13H24O3/c1-5-10-6-9(8-14)7-11(10)12(15)16-13(2,3)4/h9-11,14H,5-8H2,1-4H3
InChIKeyDZHURUCQHCWNDB-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate (CID 58557598) is tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate is CCC1CC(CO)CC1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate?
The InChIKey is DZHURUCQHCWNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-5-10-6-9(8-14)7-11(10)12(15)16-13(2,3)4/h9-11,14H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate?
tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethyl-4-(hydroxymethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 58557598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).