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

C22H34O4 — CID 155558634

IUPAC2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)18-16-21(25)22(26)20(24)15-17(18)2/h15-16H,3-14H2,1-2H3,(H2,24,25,26)
InChIKeyQCTDZQQQAXYWAC-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.65
Rot. Bonds13

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

2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one (PubChem CID 155558634) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one
PubChem CID155558634
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChIInChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)18-16-21(25)22(26)20(24)15-17(18)2/h15-16H,3-14H2,1-2H3,(H2,24,25,26)
InChIKeyQCTDZQQQAXYWAC-UHFFFAOYSA-N
XLogP5.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.65
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-tetradecanoylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one (CID 155558634) is 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one is CCCCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C.
What is the InChIKey of 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one?
The InChIKey is QCTDZQQQAXYWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(23)18-16-21(25)22(26)20(24)15-17(18)2/h15-16H,3-14H2,1-2H3,(H2,24,25,26).
What are the key properties of 2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one?
2,3-dihydroxy-6-methyl-5-tetradecanoylcyclohepta-2,4,6-trien-1-one has a molecular weight of 362.51 g/mol, XLogP of 5.65, 13 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-tetradecanoylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 155558634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).