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

C11H14O2 — CID 13093311

IUPAC2-butan-2-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCC(C)Oc1cccccc1=O
InChIInChI=1S/C11H14O2/c1-3-9(2)13-11-8-6-4-5-7-10(11)12/h4-9H,3H2,1-2H3
InChIKeyWCYSCBFHWGYDDH-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.22
Rot. Bonds3

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

2-butan-2-yloxycyclohepta-2,4,6-trien-1-one (PubChem CID 13093311) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-butan-2-yloxycyclohepta-2,4,6-trien-1-one
PubChem CID13093311
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name2-butan-2-yloxycyclohepta-2,4,6-trien-1-one
SMILESCCC(C)Oc1cccccc1=O
InChIInChI=1S/C11H14O2/c1-3-9(2)13-11-8-6-4-5-7-10(11)12/h4-9H,3H2,1-2H3
InChIKeyWCYSCBFHWGYDDH-UHFFFAOYSA-N
XLogP2.22
TPSA26.30 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 ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-butan-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-butan-2-yloxycyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one (CID 13093311) is 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one is CCC(C)Oc1cccccc1=O.
What is the InChIKey of 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one?
The InChIKey is WCYSCBFHWGYDDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-3-9(2)13-11-8-6-4-5-7-10(11)12/h4-9H,3H2,1-2H3.
What are the key properties of 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one?
2-butan-2-yloxycyclohepta-2,4,6-trien-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13093311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).