2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one

C15H20O3 — CID 73356517

IUPAC2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one
SMILESCC(=O)CCc1ccc(C(C)(C)O)c(=O)cc1C
InChIInChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3
InChIKeyZJOGLHNZNCCGQF-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.10
Rot. Bonds4

About 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one

2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 73356517) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one
PubChem CID73356517
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one
SMILESCC(=O)CCc1ccc(C(C)(C)O)c(=O)cc1C
InChIInChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3
InChIKeyZJOGLHNZNCCGQF-UHFFFAOYSA-N
XLogP2.10
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one (CID 73356517) is 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one is CC(=O)CCc1ccc(C(C)(C)O)c(=O)cc1C.
What is the InChIKey of 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is ZJOGLHNZNCCGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-10-9-14(17)13(15(3,4)18)8-7-12(10)6-5-11(2)16/h7-9,18H,5-6H2,1-4H3.
What are the key properties of 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one?
2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 248.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxypropan-2-yl)-6-methyl-5-(3-oxobutyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 73356517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).