(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate

C15H22O4 — CID 59711442

IUPAC(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC=CCC2OC1=O
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(17)19-12-9-10-7-5-6-8-11(10)18-13(12)16/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeySTVXHFRCSIZEPG-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.62
Rot. Bonds3

About (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate

(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate (PubChem CID 59711442) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
PubChem CID59711442
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1CC2CC=CCC2OC1=O
InChIInChI=1S/C15H22O4/c1-4-15(2,3)14(17)19-12-9-10-7-5-6-8-11(10)18-13(12)16/h5-6,10-12H,4,7-9H2,1-3H3
InChIKeySTVXHFRCSIZEPG-UHFFFAOYSA-N
XLogP2.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate (CID 59711442) is (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1CC2CC=CCC2OC1=O.
What is the InChIKey of (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?
The InChIKey is STVXHFRCSIZEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-15(2,3)14(17)19-12-9-10-7-5-6-8-11(10)18-13(12)16/h5-6,10-12H,4,7-9H2,1-3H3.
What are the key properties of (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate?
(2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate has a molecular weight of 266.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4,4a,5,8,8a-hexahydrochromen-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 59711442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).