tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate

C15H24O6 — CID 178080910

IUPACtert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC(=O)CCCCCCCC(=O)O1
InChIInChI=1S/C15H24O6/c1-15(2,3)21-13(18)14-19-11(16)9-7-5-4-6-8-10-12(17)20-14/h14H,4-10H2,1-3H3
InChIKeyRFVWVONDCAAAAH-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate

tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate (PubChem CID 178080910) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate
PubChem CID178080910
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1OC(=O)CCCCCCCC(=O)O1
InChIInChI=1S/C15H24O6/c1-15(2,3)21-13(18)14-19-11(16)9-7-5-4-6-8-10-12(17)20-14/h14H,4-10H2,1-3H3
InChIKeyRFVWVONDCAAAAH-UHFFFAOYSA-N
XLogP2.48
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl diacetoxystearate
CID 88100800
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-heptyl-5-methyl
CID 588520
1-(tert-Butylperoxy)ethyl nonanoate
CID 13348156
Methyl 2-(methoxymethoxy)heptanoate
CID 14639861
Methyl dimethoxynonanoate
CID 129727785
5-Hexyl-2,2-dimethyl-1,3-dioxolan-4-one
CID 19028330
2-Acetyloxy-2-decanoyloxyacetic acid
CID 19745425
2-Acetyloxy-2-nonanoyloxyacetic acid
CID 19745427
2-Acetyloxy-2-octanoyloxyacetic acid
CID 19745434
2-(1-Methoxyethoxy)ethyl decanoate
CID 20729098
2-(1-Methoxyethoxy)ethyl nonanoate
CID 20729100
2-Hydroxy-2-octanoyloxyacetic acid
CID 21797911

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate?
The IUPAC name of tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate (CID 178080910) is tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate.
What is the SMILES notation for tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate?
The canonical SMILES for tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate is CC(C)(C)OC(=O)C1OC(=O)CCCCCCCC(=O)O1.
What is the InChIKey of tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate?
The InChIKey is RFVWVONDCAAAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-15(2,3)21-13(18)14-19-11(16)9-7-5-4-6-8-10-12(17)20-14/h14H,4-10H2,1-3H3.
What are the key properties of tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate?
tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,12-dioxo-1,3-dioxacyclododecane-2-carboxylate is sourced from PubChem (CID 178080910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).