2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

C17H16O3 — CID 163641474

IUPAC2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESC=C(c1ccc(C)cc1)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C17H16O3/c1-10-4-6-13(7-5-10)12(3)14-9-16(19)17(20)15(18)8-11(14)2/h4-9H,3H2,1-2H3,(H2,18,19,20)
InChIKeyPNIWOIXTMNBOHE-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.14
Rot. Bonds2

About 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (PubChem CID 163641474) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
PubChem CID163641474
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one
SMILESC=C(c1ccc(C)cc1)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C17H16O3/c1-10-4-6-13(7-5-10)12(3)14-9-16(19)17(20)15(18)8-11(14)2/h4-9H,3H2,1-2H3,(H2,18,19,20)
InChIKeyPNIWOIXTMNBOHE-UHFFFAOYSA-N
XLogP3.14
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one (CID 163641474) is 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is C=C(c1ccc(C)cc1)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
The InChIKey is PNIWOIXTMNBOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-10-4-6-13(7-5-10)12(3)14-9-16(19)17(20)15(18)8-11(14)2/h4-9H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one has a molecular weight of 268.31 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methyl-5-[1-(4-methylphenyl)ethenyl]cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 163641474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).