2-propan-2-yloxycyclohepta-2,4,6-trien-1-one

C10H12O2 — CID 12950334

IUPAC2-propan-2-yloxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)Oc1cccccc1=O
InChIInChI=1S/C10H12O2/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3-8H,1-2H3
InChIKeyONLHWMINGXYNCJ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.83
Rot. Bonds2

About 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one

2-propan-2-yloxycyclohepta-2,4,6-trien-1-one (PubChem CID 12950334) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-propan-2-yloxycyclohepta-2,4,6-trien-1-one
PubChem CID12950334
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-propan-2-yloxycyclohepta-2,4,6-trien-1-one
SMILESCC(C)Oc1cccccc1=O
InChIInChI=1S/C10H12O2/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3-8H,1-2H3
InChIKeyONLHWMINGXYNCJ-UHFFFAOYSA-N
XLogP1.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one (CID 12950334) is 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one is CC(C)Oc1cccccc1=O.
What is the InChIKey of 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is ONLHWMINGXYNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-8(2)12-10-7-5-3-4-6-9(10)11/h3-8H,1-2H3.
What are the key properties of 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one?
2-propan-2-yloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 164.20 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 12950334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).