6-butylcyclohepta-3,5-diene-1,2-dione

C11H14O2 — CID 74763915

IUPAC6-butylcyclohepta-3,5-diene-1,2-dione
SMILESCCCCC1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C11H14O2/c1-2-3-5-9-6-4-7-10(12)11(13)8-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyUATJTFGKXCSKOQ-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.20
Rot. Bonds3

About 6-butylcyclohepta-3,5-diene-1,2-dione

6-butylcyclohepta-3,5-diene-1,2-dione (PubChem CID 74763915) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-butylcyclohepta-3,5-diene-1,2-dione.

Molecular Properties

Compound Name6-butylcyclohepta-3,5-diene-1,2-dione
PubChem CID74763915
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-butylcyclohepta-3,5-diene-1,2-dione
SMILESCCCCC1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C11H14O2/c1-2-3-5-9-6-4-7-10(12)11(13)8-9/h4,6-7H,2-3,5,8H2,1H3
InChIKeyUATJTFGKXCSKOQ-UHFFFAOYSA-N
XLogP2.20
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-pentylcyclohepta-3,5-diene-1,2-dione
CID 74763911
1-butyl-4-ethylcyclopenta-1,3-diene
CID 139667427
6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
CID 74763913
zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
CID 11445729
5-propylcyclohexa-2,4-diene-1-thione
CID 173348425
2,3-dibutylcyclohexa-2,5-diene-1,4-dione
CID 18356690
4-butyl-1-methyl-3H-pyrrol-2-one
CID 171490713
5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
1,4-dipropylcyclopenta-1,3-diene
CID 19391248
methane;6-propyl-5H-benzo[7]annulene
CID 143144118
4-pentylcyclohex-3-en-1-one
CID 15219552
3-butyl-2H-oxete
CID 141123822

Frequently Asked Questions

What is the IUPAC name of 6-butylcyclohepta-3,5-diene-1,2-dione?
The IUPAC name of 6-butylcyclohepta-3,5-diene-1,2-dione (CID 74763915) is 6-butylcyclohepta-3,5-diene-1,2-dione.
What is the SMILES notation for 6-butylcyclohepta-3,5-diene-1,2-dione?
The canonical SMILES for 6-butylcyclohepta-3,5-diene-1,2-dione is CCCCC1=CC=CC(=O)C(=O)C1.
What is the InChIKey of 6-butylcyclohepta-3,5-diene-1,2-dione?
The InChIKey is UATJTFGKXCSKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-2-3-5-9-6-4-7-10(12)11(13)8-9/h4,6-7H,2-3,5,8H2,1H3.
What are the key properties of 6-butylcyclohepta-3,5-diene-1,2-dione?
6-butylcyclohepta-3,5-diene-1,2-dione has a molecular weight of 178.23 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butylcyclohepta-3,5-diene-1,2-dione is sourced from PubChem (CID 74763915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).