2-ethylcyclohepta-2,4,6-trien-1-one

C9H10O — CID 13166276

IUPAC2-ethylcyclohepta-2,4,6-trien-1-one
SMILESCCc1cccccc1=O
InChIInChI=1S/C9H10O/c1-2-8-6-4-3-5-7-9(8)10/h3-7H,2H2,1H3
InChIKeyHXFGWBAQVANTAT-UHFFFAOYSA-N
MW134.18 g/mol
LogP1.61
Rot. Bonds1

About 2-ethylcyclohepta-2,4,6-trien-1-one

2-ethylcyclohepta-2,4,6-trien-1-one (PubChem CID 13166276) has the molecular formula C9H10O and a molecular weight of 134.18 g/mol. Its IUPAC name is 2-ethylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-ethylcyclohepta-2,4,6-trien-1-one
PubChem CID13166276
Molecular FormulaC9H10O
Molecular Weight134.18 g/mol
Exact Mass134.07
IUPAC Name2-ethylcyclohepta-2,4,6-trien-1-one
SMILESCCc1cccccc1=O
InChIInChI=1S/C9H10O/c1-2-8-6-4-3-5-7-9(8)10/h3-7H,2H2,1H3
InChIKeyHXFGWBAQVANTAT-UHFFFAOYSA-N
XLogP1.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-ethylcyclohepta-2,4,6-trien-1-one (CID 13166276) is 2-ethylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-ethylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-ethylcyclohepta-2,4,6-trien-1-one is CCc1cccccc1=O.
What is the InChIKey of 2-ethylcyclohepta-2,4,6-trien-1-one?
The InChIKey is HXFGWBAQVANTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O/c1-2-8-6-4-3-5-7-9(8)10/h3-7H,2H2,1H3.
What are the key properties of 2-ethylcyclohepta-2,4,6-trien-1-one?
2-ethylcyclohepta-2,4,6-trien-1-one has a molecular weight of 134.18 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 13166276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).