4-propan-2-ylcyclohepta-3,6-diene-1,2-dione

C10H12O2 — CID 130031149

IUPAC4-propan-2-ylcyclohepta-3,6-diene-1,2-dione
SMILESCC(C)C1=CC(=O)C(=O)C=CC1
InChIInChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3,5-7H,4H2,1-2H3
InChIKeyGQSMWHRIGVEYKW-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds1

About 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione

4-propan-2-ylcyclohepta-3,6-diene-1,2-dione (PubChem CID 130031149) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione.

Molecular Properties

Compound Name4-propan-2-ylcyclohepta-3,6-diene-1,2-dione
PubChem CID130031149
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name4-propan-2-ylcyclohepta-3,6-diene-1,2-dione
SMILESCC(C)C1=CC(=O)C(=O)C=CC1
InChIInChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3,5-7H,4H2,1-2H3
InChIKeyGQSMWHRIGVEYKW-UHFFFAOYSA-N
XLogP1.67
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.67
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

(2-methyl-6-propan-2-ylcyclohepta-1,3,6-trien-1-yl)thiourea
CID 142975637
tris(1-propan-2-ylcyclopenta-1,3-diene);terbium
CID 174728130
6-methylidene-2-propan-2-ylcyclohexa-1,3-diene
CID 90709253
2-methyl-1-propan-2-ylcyclopenta-1,3-diene
CID 18914846
1-propan-2-ylcyclohepta-1,3,5-triene
CID 20800714
barium(2+);hydride;bis(1-propan-2-ylcyclopenta-1,3-diene)
CID 173388440
4-propan-2-yl-6-sulfanylidenecyclohexa-2,4-dien-1-one
CID 45096289
(4-propan-2-ylcyclopenta-1,4-dien-1-yl)methylidenevanadium
CID 58283638
1-methyl-2-propan-2-ylcyclopenta-1,3-diene
CID 12500117
2-[(6-propan-2-yl-7H-benzo[7]annulen-2-yl)amino]oxyethanol
CID 170219392
2-(dibromomethyl)-5-propan-2-ylcyclohexa-2,5-diene-1,4-dione
CID 54384816
1,2-di(propan-2-yl)cyclopenta-1,3-diene;ethane
CID 162105362

Frequently Asked Questions

What is the IUPAC name of 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione?
The IUPAC name of 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione (CID 130031149) is 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione.
What is the SMILES notation for 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione?
The canonical SMILES for 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione is CC(C)C1=CC(=O)C(=O)C=CC1.
What is the InChIKey of 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione?
The InChIKey is GQSMWHRIGVEYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3,5-7H,4H2,1-2H3.
What are the key properties of 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione?
4-propan-2-ylcyclohepta-3,6-diene-1,2-dione has a molecular weight of 164.20 g/mol, XLogP of 1.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylcyclohepta-3,6-diene-1,2-dione is sourced from PubChem (CID 130031149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).