6-butan-2-ylcyclohepta-3,5-diene-1,2-dione

C11H14O2 — CID 74763913

IUPAC6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
SMILESCCC(C)C1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-6,8H,3,7H2,1-2H3
InChIKeyNUKVPBLPHRZALE-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.06
Rot. Bonds2

About 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione

6-butan-2-ylcyclohepta-3,5-diene-1,2-dione (PubChem CID 74763913) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione.

Molecular Properties

Compound Name6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
PubChem CID74763913
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name6-butan-2-ylcyclohepta-3,5-diene-1,2-dione
SMILESCCC(C)C1=CC=CC(=O)C(=O)C1
InChIInChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-6,8H,3,7H2,1-2H3
InChIKeyNUKVPBLPHRZALE-UHFFFAOYSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.06
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

zinc;6-(1-hydroxyethyl)cyclohepta-3,5-diene-1,2-dione;bis(octadecanoate)
CID 11445729
5-[(2S)-1-hydroxypropan-2-yl]cyclohexa-2,4-dien-1-one
CID 86325316
5-(1-hydroxypropan-2-yl)cyclohexa-2,4-dien-1-one
CID 46856272
6-butylcyclohepta-3,5-diene-1,2-dione
CID 74763915
6-pentylcyclohepta-3,5-diene-1,2-dione
CID 74763911
butan-2-ylcyclooctatetraene
CID 102596704
1-butan-2-ylcyclohexa-1,3-diene;toluene;1,4-xylene
CID 144821200
5-butan-2-yl-1,3,3a,4-tetrahydrobenzimidazol-2-one
CID 153268448
1-butan-2-yl-4-tert-butylcyclohexa-1,3-diene
CID 143023152
1-(5-methylheptan-2-yl)cyclopenta-1,3-diene
CID 163645730
1-[(2R)-butan-2-yl]cyclohexene
CID 13107632
1-butan-2-yl-2-methylcyclopropene
CID 91117860

Frequently Asked Questions

What is the IUPAC name of 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione?
The IUPAC name of 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione (CID 74763913) is 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione.
What is the SMILES notation for 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione?
The canonical SMILES for 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione is CCC(C)C1=CC=CC(=O)C(=O)C1.
What is the InChIKey of 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione?
The InChIKey is NUKVPBLPHRZALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-8(2)9-5-4-6-10(12)11(13)7-9/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione?
6-butan-2-ylcyclohepta-3,5-diene-1,2-dione has a molecular weight of 178.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-ylcyclohepta-3,5-diene-1,2-dione is sourced from PubChem (CID 74763913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).