tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate

C15H28O4 — CID 58987981

IUPACtert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)C)C1
InChIInChI=1S/C15H28O4/c1-11(2)14(12(16)19-13(3,4)5)8-9-15(10-14,17-6)18-7/h11H,8-10H2,1-7H3
InChIKeyKJABCADIADJMOS-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate

tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate (PubChem CID 58987981) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
PubChem CID58987981
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Nametert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)C)C1
InChIInChI=1S/C15H28O4/c1-11(2)14(12(16)19-13(3,4)5)8-9-15(10-14,17-6)18-7/h11H,8-10H2,1-7H3
InChIKeyKJABCADIADJMOS-UHFFFAOYSA-N
XLogP3.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate (CID 58987981) is tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate is COC1(OC)CCC(C(=O)OC(C)(C)C)(C(C)C)C1.
What is the InChIKey of tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
The InChIKey is KJABCADIADJMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-11(2)14(12(16)19-13(3,4)5)8-9-15(10-14,17-6)18-7/h11H,8-10H2,1-7H3.
What are the key properties of tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate?
tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate has a molecular weight of 272.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-dimethoxy-1-propan-2-ylcyclopentane-1-carboxylate is sourced from PubChem (CID 58987981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).