2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione

C12H14O3 — CID 788398

IUPAC2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione
SMILESCc1cc(=O)c2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C12H14O3/c1-7-4-8(13)11-9(14)5-12(2,3)6-10(11)15-7/h4H,5-6H2,1-3H3
InChIKeyAZVCHXKUDQEKIJ-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.10
Rot. Bonds

About 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione

2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione (PubChem CID 788398) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione.

Molecular Properties

Compound Name2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione
PubChem CID788398
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione
SMILESCc1cc(=O)c2c(o1)CC(C)(C)CC2=O
InChIInChI=1S/C12H14O3/c1-7-4-8(13)11-9(14)5-12(2,3)6-10(11)15-7/h4H,5-6H2,1-3H3
InChIKeyAZVCHXKUDQEKIJ-UHFFFAOYSA-N
XLogP2.10
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione?
The IUPAC name of 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione (CID 788398) is 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione.
What is the SMILES notation for 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione?
The canonical SMILES for 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione is Cc1cc(=O)c2c(o1)CC(C)(C)CC2=O.
What is the InChIKey of 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione?
The InChIKey is AZVCHXKUDQEKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-7-4-8(13)11-9(14)5-12(2,3)6-10(11)15-7/h4H,5-6H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione?
2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione has a molecular weight of 206.24 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-6,8-dihydrochromene-4,5-dione is sourced from PubChem (CID 788398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).