5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

C18H26O4 — CID 155563419

IUPAC5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-15(19)14-12-17(21)18(22)16(20)11-13(14)2/h11-12H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyQLWOWUJCNCOICO-UHFFFAOYSA-N
MW306.40 g/mol
LogP4.09
Rot. Bonds9

About 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one

5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 155563419) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID155563419
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-15(19)14-12-17(21)18(22)16(20)11-13(14)2/h11-12H,3-10H2,1-2H3,(H2,20,21,22)
InChIKeyQLWOWUJCNCOICO-UHFFFAOYSA-N
XLogP4.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 54.09
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 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 155563419) is 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is CCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QLWOWUJCNCOICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-5-6-7-8-9-10-15(19)14-12-17(21)18(22)16(20)11-13(14)2/h11-12H,3-10H2,1-2H3,(H2,20,21,22).
What are the key properties of 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 306.40 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155563419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).