3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

C10H12O2 — CID 12698112

IUPAC3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C10H12O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6H,1-3H3
InChIKeyFMQRVWZCQUIQND-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.67
Rot. Bonds1

About 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione

3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (PubChem CID 12698112) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
PubChem CID12698112
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione
SMILESCC1=CC=C(C(C)C)C(=O)C1=O
InChIInChI=1S/C10H12O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6H,1-3H3
InChIKeyFMQRVWZCQUIQND-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': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione (CID 12698112) is 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is CC1=CC=C(C(C)C)C(=O)C1=O.
What is the InChIKey of 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is FMQRVWZCQUIQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6H,1-3H3.
What are the key properties of 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione?
3-methyl-6-propan-2-ylcyclohexa-3,5-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 3-methyl-6-propan-2-ylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 12698112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).