(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate

C14H20O5 — CID 70791219

IUPAC(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
SMILESCC(C)C(=O)C(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C14H20O5/c1-7(2)12(15)8(3)13(16)18-10-5-4-9-6-11(10)19-14(9)17/h7-11H,4-6H2,1-3H3
InChIKeyPBFQCBIFZMMCJY-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.48
Rot. Bonds4

About (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate

(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate (PubChem CID 70791219) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate.

Molecular Properties

Compound Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
PubChem CID70791219
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate
SMILESCC(C)C(=O)C(C)C(=O)OC1CCC2CC1OC2=O
InChIInChI=1S/C14H20O5/c1-7(2)12(15)8(3)13(16)18-10-5-4-9-6-11(10)19-14(9)17/h7-11H,4-6H2,1-3H3
InChIKeyPBFQCBIFZMMCJY-UHFFFAOYSA-N
XLogP1.48
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 58225837
CID 58225837
CID 58225847
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CID 58225894
CID 58225894
CID 59602389
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CID 59602404
CID 59602404
CID 59602469
CID 59602469
CID 89512540
CID 89512540
CID 89960110
CID 89960110
CID 58997723
CID 58997723
CID 3477346
CID 3477346
CID 18336270
CID 18336270
CID 18336278
CID 18336278

Frequently Asked Questions

What is the IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate?
The IUPAC name of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate (CID 70791219) is (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate.
What is the SMILES notation for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate?
The canonical SMILES for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate is CC(C)C(=O)C(C)C(=O)OC1CCC2CC1OC2=O.
What is the InChIKey of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate?
The InChIKey is PBFQCBIFZMMCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-7(2)12(15)8(3)13(16)18-10-5-4-9-6-11(10)19-14(9)17/h7-11H,4-6H2,1-3H3.
What are the key properties of (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate?
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate has a molecular weight of 268.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2,4-dimethyl-3-oxopentanoate is sourced from PubChem (CID 70791219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).