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

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

C₂₀H₃₀O₄ — CID 155552904

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

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 Name	5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
PubChem CID	155552904
Molecular Formula	C₂₀H₃₀O₄
Molecular Weight	334.46 g/mol
Exact Mass	334.21
IUPAC Name	5-dodecanoyl-2,3-dihydroxy-6-methylcyclohepta-2,4,6-trien-1-one
SMILES	CCCCCCCCCCCC(=O)c1cc(O)c(O)c(=O)cc1C
InChI	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)
InChIKey	NKUVYSLWWNAPMN-UHFFFAOYSA-N
XLogP	4.87
TPSA	74.60 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	334.46
LogP ≤ 5	4.87
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-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).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

PubChem CID 155552904 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.