2,6-di(butanoyl)cyclohexa-2,5-dien-1-one

C14H18O3 — CID 150675365

IUPAC2,6-di(butanoyl)cyclohexa-2,5-dien-1-one
SMILESCCCC(=O)C1=CCC=C(C(=O)CCC)C1=O
InChIInChI=1S/C14H18O3/c1-3-6-12(15)10-8-5-9-11(14(10)17)13(16)7-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJGTQTOXVPKZKPW-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.55
Rot. Bonds6

About 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one

2,6-di(butanoyl)cyclohexa-2,5-dien-1-one (PubChem CID 150675365) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,6-di(butanoyl)cyclohexa-2,5-dien-1-one
PubChem CID150675365
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2,6-di(butanoyl)cyclohexa-2,5-dien-1-one
SMILESCCCC(=O)C1=CCC=C(C(=O)CCC)C1=O
InChIInChI=1S/C14H18O3/c1-3-6-12(15)10-8-5-9-11(14(10)17)13(16)7-4-2/h8-9H,3-7H2,1-2H3
InChIKeyJGTQTOXVPKZKPW-UHFFFAOYSA-N
XLogP2.55
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dihydrofuran-3-yl)butan-1-one
CID 168905853
1-(6-butanoylnaphthalen-2-yl)butan-1-one
CID 170450514
1-phenylbutan-1-one
CID 10315
1-phenylbutan-1-one;hydrobromide
CID 139638507
1-(2,4,5-trimethylphenyl)butan-1-one
CID 55269935
1-(2,5-dibromo-4-butanoylphenyl)butan-1-one
CID 126580916
1-(2,3,4,5,6-pentamethylphenyl)butan-1-one
CID 15579956
1-(2,3,4,5-tetrahydropyridin-6-yl)butan-1-one
CID 57329291
1-(4-methylcyclohexa-1,3-dien-1-yl)butan-1-one
CID 143214940
1-(thiadiazol-4-yl)butan-1-one
CID 57041339
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814

Frequently Asked Questions

What is the IUPAC name of 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one (CID 150675365) is 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one is CCCC(=O)C1=CCC=C(C(=O)CCC)C1=O.
What is the InChIKey of 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one?
The InChIKey is JGTQTOXVPKZKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-6-12(15)10-8-5-9-11(14(10)17)13(16)7-4-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one?
2,6-di(butanoyl)cyclohexa-2,5-dien-1-one has a molecular weight of 234.29 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(butanoyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 150675365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).