(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate

C15H18O4 — CID 146862042

IUPAC(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C=c2oc(=O)ccc2=CC1
InChIInChI=1S/C15H18O4/c1-4-15(2,3)14(17)18-11-7-5-10-6-8-13(16)19-12(10)9-11/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeySKVTYVRBGFGYQD-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.95
Rot. Bonds3

About (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate

(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate (PubChem CID 146862042) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate
PubChem CID146862042
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C=c2oc(=O)ccc2=CC1
InChIInChI=1S/C15H18O4/c1-4-15(2,3)14(17)18-11-7-5-10-6-8-13(16)19-12(10)9-11/h5-6,8-9,11H,4,7H2,1-3H3
InChIKeySKVTYVRBGFGYQD-UHFFFAOYSA-N
XLogP0.95
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate (CID 146862042) is (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C=c2oc(=O)ccc2=CC1.
What is the InChIKey of (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate?
The InChIKey is SKVTYVRBGFGYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-4-15(2,3)14(17)18-11-7-5-10-6-8-13(16)19-12(10)9-11/h5-6,8-9,11H,4,7H2,1-3H3.
What are the key properties of (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate?
(2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate has a molecular weight of 262.31 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-6,7-dihydrochromen-7-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 146862042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).