tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate

C15H24O6 — CID 175802366

IUPACtert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCOC(=O)CCCCC(=O)O1
InChIInChI=1S/C15H24O6/c1-15(2,3)21-14(18)11-7-6-10-19-12(16)8-4-5-9-13(17)20-11/h11H,4-10H2,1-3H3
InChIKeyYQTSDFKYUKOGCF-UHFFFAOYSA-N
MW300.35 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate

tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate (PubChem CID 175802366) has the molecular formula C15H24O6 and a molecular weight of 300.35 g/mol. Its IUPAC name is tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate
PubChem CID175802366
Molecular FormulaC15H24O6
Molecular Weight300.35 g/mol
Exact Mass300.16
IUPAC Nametert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCOC(=O)CCCCC(=O)O1
InChIInChI=1S/C15H24O6/c1-15(2,3)21-14(18)11-7-6-10-19-12(16)8-4-5-9-13(17)20-11/h11H,4-10H2,1-3H3
InChIKeyYQTSDFKYUKOGCF-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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CID 70146816
tert-butyl 4-oxo-4-[(2S)-5-oxooxolan-2-yl]butanoate
CID 58491678
methyl 5-oxooxolane-2-carboxylate
CID 558879
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
ethyl 6,17-dioxo-oxacycloheptadecane-5-carboxylate
CID 11809985
6-methyloxan-2-one;oxepan-2-one
CID 167589650
9-methyl-1,8-dioxacyclohexadecane-2,7-dione
CID 67348621
tert-butyl 5-oxooxane-2-carboxylate;ethane
CID 144712908
(2-oxo-oxacycloheptadec-7-yl) acetate
CID 54004174
oxepan-2-one;silyloxysilane
CID 173274127
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
2-methyl-3-(7-oxooxepan-2-yl)but-2-enoic acid
CID 66614107

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate?
The IUPAC name of tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate (CID 175802366) is tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate.
What is the SMILES notation for tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate?
The canonical SMILES for tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate is CC(C)(C)OC(=O)C1CCCOC(=O)CCCCC(=O)O1.
What is the InChIKey of tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate?
The InChIKey is YQTSDFKYUKOGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O6/c1-15(2,3)21-14(18)11-7-6-10-19-12(16)8-4-5-9-13(17)20-11/h11H,4-10H2,1-3H3.
What are the key properties of tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate?
tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate has a molecular weight of 300.35 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7,12-dioxo-1,6-dioxacyclododecane-2-carboxylate is sourced from PubChem (CID 175802366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).