7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione

C14H16O3 — CID 162410898

IUPAC7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1CCC2=O
InChIInChI=1S/C14H16O3/c1-8-6-13(16)11(14(2,3)17)7-10-9(8)4-5-12(10)15/h6-7,17H,4-5H2,1-3H3
InChIKeySIVIZYPZJRQKTQ-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.71
Rot. Bonds1

About 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione

7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione (PubChem CID 162410898) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione.

Molecular Properties

Compound Name7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione
PubChem CID162410898
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione
SMILESCc1cc(=O)c(C(C)(C)O)cc2c1CCC2=O
InChIInChI=1S/C14H16O3/c1-8-6-13(16)11(14(2,3)17)7-10-9(8)4-5-12(10)15/h6-7,17H,4-5H2,1-3H3
InChIKeySIVIZYPZJRQKTQ-UHFFFAOYSA-N
XLogP1.71
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione?
The IUPAC name of 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione (CID 162410898) is 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione.
What is the SMILES notation for 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione?
The canonical SMILES for 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione is Cc1cc(=O)c(C(C)(C)O)cc2c1CCC2=O.
What is the InChIKey of 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione?
The InChIKey is SIVIZYPZJRQKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-8-6-13(16)11(14(2,3)17)7-10-9(8)4-5-12(10)15/h6-7,17H,4-5H2,1-3H3.
What are the key properties of 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione?
7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione has a molecular weight of 232.28 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxypropan-2-yl)-4-methyl-2,3-dihydroazulene-1,6-dione is sourced from PubChem (CID 162410898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).