tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate

C15H28O5 — CID 58784471

IUPACtert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)(C)O)C1
InChIInChI=1S/C15H28O5/c1-12(2,3)20-11(16)14(13(4,5)17)8-9-15(10-14,18-6)19-7/h17H,8-10H2,1-7H3
InChIKeySJHIAINKTQKKBS-UHFFFAOYSA-N
MW288.38 g/mol
LogP2.26
Rot. Bonds4

About tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate

tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate (PubChem CID 58784471) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate
PubChem CID58784471
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Nametert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)(C)O)C1
InChIInChI=1S/C15H28O5/c1-12(2,3)20-11(16)14(13(4,5)17)8-9-15(10-14,18-6)19-7/h17H,8-10H2,1-7H3
InChIKeySJHIAINKTQKKBS-UHFFFAOYSA-N
XLogP2.26
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate (CID 58784471) is tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate is COC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)(C)O)C1.
What is the InChIKey of tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate?
The InChIKey is SJHIAINKTQKKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-12(2,3)20-11(16)14(13(4,5)17)8-9-15(10-14,18-6)19-7/h17H,8-10H2,1-7H3.
What are the key properties of tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate?
tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate has a molecular weight of 288.38 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-hydroxypropan-2-yl)-3,3-dimethoxycyclopentane-1-carboxylate is sourced from PubChem (CID 58784471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).