tert-butyl 4,8-dioxoadamantane-2-carboxylate

C15H20O4 — CID 53439932

IUPACtert-butyl 4,8-dioxoadamantane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC3CC(CC1C3=O)C2=O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3
InChIKeyFNHWXKMBBMVCFE-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.76
Rot. Bonds1

About tert-butyl 4,8-dioxoadamantane-2-carboxylate

tert-butyl 4,8-dioxoadamantane-2-carboxylate (PubChem CID 53439932) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 4,8-dioxoadamantane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,8-dioxoadamantane-2-carboxylate
PubChem CID53439932
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 4,8-dioxoadamantane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1C2CC3CC(CC1C3=O)C2=O
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3
InChIKeyFNHWXKMBBMVCFE-UHFFFAOYSA-N
XLogP1.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,8-dioxoadamantane-2-carboxylate?
The IUPAC name of tert-butyl 4,8-dioxoadamantane-2-carboxylate (CID 53439932) is tert-butyl 4,8-dioxoadamantane-2-carboxylate.
What is the SMILES notation for tert-butyl 4,8-dioxoadamantane-2-carboxylate?
The canonical SMILES for tert-butyl 4,8-dioxoadamantane-2-carboxylate is CC(C)(C)OC(=O)C1C2CC3CC(CC1C3=O)C2=O.
What is the InChIKey of tert-butyl 4,8-dioxoadamantane-2-carboxylate?
The InChIKey is FNHWXKMBBMVCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-14(18)11-9-5-7-4-8(13(9)17)6-10(11)12(7)16/h7-11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4,8-dioxoadamantane-2-carboxylate?
tert-butyl 4,8-dioxoadamantane-2-carboxylate has a molecular weight of 264.32 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,8-dioxoadamantane-2-carboxylate is sourced from PubChem (CID 53439932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).