6-tridecylcyclohexa-2,4-dien-1-one

Name: 6-tridecylcyclohexa-2,4-dien-1-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₉H₃₂O — CID 141201662

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

IUPAC6-tridecylcyclohexa-2,4-dien-1-one

SMILESCCCCCCCCCCCCCC1C=CC=CC1=O

InChIInChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-18H,2-12,15H2,1H3

InChIKeyMCZBKVCHLRSNSX-UHFFFAOYSA-N

MW276.46 g/mol

LogP6.00

Rot. Bonds12

About 6-tridecylcyclohexa-2,4-dien-1-one

6-tridecylcyclohexa-2,4-dien-1-one (PubChem CID 141201662) has the molecular formula C₁₉H₃₂O and a molecular weight of 276.46 g/mol. Its IUPAC name is 6-tridecylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name	6-tridecylcyclohexa-2,4-dien-1-one
PubChem CID	141201662
Molecular Formula	C₁₉H₃₂O
Molecular Weight	276.46 g/mol
Exact Mass	276.25
IUPAC Name	6-tridecylcyclohexa-2,4-dien-1-one
SMILES	CCCCCCCCCCCCCC1C=CC=CC1=O
InChI	InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-18H,2-12,15H2,1H3
InChIKey	MCZBKVCHLRSNSX-UHFFFAOYSA-N
XLogP	6.00
TPSA	17.07 Å²
H-Bond Donors
H-Bond Acceptors	1
Rotatable Bonds	12
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	276.46
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tridecylcyclohexa-2,4-dien-1-one?

The IUPAC name of 6-tridecylcyclohexa-2,4-dien-1-one (CID 141201662) is 6-tridecylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 6-tridecylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 6-tridecylcyclohexa-2,4-dien-1-one is CCCCCCCCCCCCCC1C=CC=CC1=O.

What is the InChIKey of 6-tridecylcyclohexa-2,4-dien-1-one?

The InChIKey is MCZBKVCHLRSNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-16-13-14-17-19(18)20/h13-14,16-18H,2-12,15H2,1H3.

What are the key properties of 6-tridecylcyclohexa-2,4-dien-1-one?

6-tridecylcyclohexa-2,4-dien-1-one has a molecular weight of 276.46 g/mol, XLogP of 6.00, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tridecylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 141201662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 141201662 — identifiers, structure, computed properties (public domain)

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