tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate

C13H24O4 — CID 59888741

IUPACtert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24O4/c1-11(2,3)17-10(14)12(4)7-8-13(9-12,15-5)16-6/h7-9H2,1-6H3
InChIKeySAVOWENWBADJAE-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.51
Rot. Bonds3

About tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate

tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate (PubChem CID 59888741) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
PubChem CID59888741
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Nametert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
SMILESCOC1(OC)CCC(C)(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24O4/c1-11(2,3)17-10(14)12(4)7-8-13(9-12,15-5)16-6/h7-9H2,1-6H3
InChIKeySAVOWENWBADJAE-UHFFFAOYSA-N
XLogP2.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.51
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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Related Compounds

Methyl 3,3-dimethoxy-1-(2-oxoethyl)cyclopentane-1-carboxylate
CID 134841247
Methyl 3,3-dimethoxycyclopentanecarboxylate
CID 12347356
Methyl 8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylate
CID 22906262
Methyl 1-isopropyl-3,3-dimethoxycyclopentane-1-carboxylate
CID 23533666
Methyl 3,3-dimethoxy-4-methylcyclopentane-1-carboxylate
CID 23533670
Tert-butyl 3,3-dimethoxycyclopentanecarboxylate
CID 58784445
(3S)-8,8-dimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylate
CID 58894625
8,8-Dimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylate
CID 58894627
Tert-butyl 1-isopropyl-3,3-dimethoxycyclopentanecarboxylate
CID 58987981
3,8,8-Trimethyl-6,10-dioxaspiro[4.5]decane-3-carboxylic acid
CID 59540758
3,3-Dimethoxy-1-methylcyclopentane-1-carboxylic acid
CID 59888740
Methyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate
CID 59888743

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate?
The IUPAC name of tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate (CID 59888741) is tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate is COC1(OC)CCC(C)(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate?
The InChIKey is SAVOWENWBADJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2,3)17-10(14)12(4)7-8-13(9-12,15-5)16-6/h7-9H2,1-6H3.
What are the key properties of tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate?
tert-butyl 3,3-dimethoxy-1-methylcyclopentane-1-carboxylate has a molecular weight of 244.33 g/mol, XLogP of 2.51, 3 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-methylcyclopentane-1-carboxylate is sourced from PubChem (CID 59888741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).