5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C16H20O4 — CID 118722295

IUPAC5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H20O4/c1-10-7-14(18)16(20)15(19)9-12(10)13(17)8-11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H2,18,19,20)
InChIKeyGJOSVXCSTGEWGN-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.92
Rot. Bonds3

About 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 118722295) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID118722295
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)CC1CCCCC1
InChIInChI=1S/C16H20O4/c1-10-7-14(18)16(20)15(19)9-12(10)13(17)8-11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H2,18,19,20)
InChIKeyGJOSVXCSTGEWGN-UHFFFAOYSA-N
XLogP2.92
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 118722295) is 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)CC1CCCCC1.
What is the InChIKey of 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is GJOSVXCSTGEWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-10-7-14(18)16(20)15(19)9-12(10)13(17)8-11-5-3-2-4-6-11/h7,9,11H,2-6,8H2,1H3,(H2,18,19,20).
What are the key properties of 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 276.33 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclohexylacetyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 118722295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).