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

C20H30O4 — CID 155552904

IUPAC5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(21)16-14-19(23)20(24)18(22)13-15(16)2/h13-14H,3-12H2,1-2H3,(H2,22,23,24)
InChIKeyNKUVYSLWWNAPMN-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.87
Rot. Bonds11

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

5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 155552904) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID155552904
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C20H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(21)16-14-19(23)20(24)18(22)13-15(16)2/h13-14H,3-12H2,1-2H3,(H2,22,23,24)
InChIKeyNKUVYSLWWNAPMN-UHFFFAOYSA-N
XLogP4.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.87
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-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one (CID 155552904) is 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is CCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is NKUVYSLWWNAPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-3-4-5-6-7-8-9-10-11-12-17(21)16-14-19(23)20(24)18(22)13-15(16)2/h13-14H,3-12H2,1-2H3,(H2,22,23,24).
What are the key properties of 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one?
5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 334.46 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155552904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).