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

C19H32O — CID 141201662

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 Name6-tridecylcyclohexa-2,4-dien-1-one
PubChem CID141201662
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name6-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
XLogP6.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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3-hexyl-2,3-dihydropyran-6-one
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N-[6-oxo-6-(6-oxocyclohexa-2,4-dien-1-yl)hexyl]nonanamide
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2-heptyl-4aH-quinolin-4-one
CID 78178442
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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).