tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

C13H22O4 — CID 67169829

IUPACtert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13/h10H,4-9H2,1-3H3
InChIKeyOWXRKKKYCNVYBZ-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.26
Rot. Bonds1

About tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate

tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 67169829) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID67169829
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nametert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC2(CC1)OCCO2
InChIInChI=1S/C13H22O4/c1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13/h10H,4-9H2,1-3H3
InChIKeyOWXRKKKYCNVYBZ-UHFFFAOYSA-N
XLogP2.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59030594
Ethyl 8-hydroxy-1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 14913070
Methyl 3-(1,4-dioxaspiro[4.5]dec-6-yl)propanoate
CID 3791580
1,4-Dioxaspiro[4.5]decane-8-carboxylic acid
CID 11745334
8-Methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 22591379
methyl 2-[(7R)-1,4-dioxaspiro[4.5]decan-7-yl]acetate
CID 11506757
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 15700391
Ethyl 3-(1,4-dioxaspiro[4.5]decan-6-yl)propanoate
CID 10562135
3-(1,4-Dioxaspiro[4.4]non-6-yl)propionic acid methyl ester
CID 10798675
Methyl 2-(1,4-dioxaspiro[4.5]decan-8-yl)acetate
CID 20711792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 67169829) is tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)C1CCC2(CC1)OCCO2.
What is the InChIKey of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is OWXRKKKYCNVYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-12(2,3)17-11(14)10-4-6-13(7-5-10)15-8-9-16-13/h10H,4-9H2,1-3H3.
What are the key properties of tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate?
tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 242.31 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 67169829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).