2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one

C16H22O4 — CID 155557706

IUPAC2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-13(17)12-10-15(19)16(20)14(18)9-11(12)2/h9-10H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyYWYGHHUQSZADDK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.31
Rot. Bonds7

About 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one

2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one (PubChem CID 155557706) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one
PubChem CID155557706
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C16H22O4/c1-3-4-5-6-7-8-13(17)12-10-15(19)16(20)14(18)9-11(12)2/h9-10H,3-8H2,1-2H3,(H2,18,19,20)
InChIKeyYWYGHHUQSZADDK-UHFFFAOYSA-N
XLogP3.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one (CID 155557706) is 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one is CCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one?
The InChIKey is YWYGHHUQSZADDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-3-4-5-6-7-8-13(17)12-10-15(19)16(20)14(18)9-11(12)2/h9-10H,3-8H2,1-2H3,(H2,18,19,20).
What are the key properties of 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one has a molecular weight of 278.35 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-6-methyl-5-octanoylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155557706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).