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

C15H18O4 — CID 118722294

IUPAC5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)C1CCCCC1
InChIInChI=1S/C15H18O4/c1-9-7-12(16)15(19)13(17)8-11(9)14(18)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H2,16,17,19)
InChIKeyZJHYZRQNNKBJFL-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.53
Rot. Bonds2

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

5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 118722294) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID118722294
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCc1cc(=O)c(O)c(O)cc1C(=O)C1CCCCC1
InChIInChI=1S/C15H18O4/c1-9-7-12(16)15(19)13(17)8-11(9)14(18)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H2,16,17,19)
InChIKeyZJHYZRQNNKBJFL-UHFFFAOYSA-N
XLogP2.53
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 118722294) is 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is Cc1cc(=O)c(O)c(O)cc1C(=O)C1CCCCC1.
What is the InChIKey of 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZJHYZRQNNKBJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-9-7-12(16)15(19)13(17)8-11(9)14(18)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H2,16,17,19).
What are the key properties of 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 262.30 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexanecarbonyl)-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 118722294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).