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

Name: 5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₈H₂₆O₄ — CID 155563419

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID	155563419
Molecular Formula	C₁₈H₂₆O₄
Molecular Weight	306.40 g/mol
Exact Mass	306.18
IUPAC Name	5-decanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILES	CCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChI	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)
InChIKey	QLWOWUJCNCOICO-UHFFFAOYSA-N
XLogP	4.09
TPSA	74.60 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	9
Heavy Atoms	22
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.40
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).

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Sources

PubChem CID 155563419 — identifiers, structure, computed properties (public domain)

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