2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one

C16H16O2 — CID 118330551

IUPAC2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCCc1cccc(-c2cccccc2=O)c1OC
InChIInChI=1S/C16H16O2/c1-3-12-8-7-10-14(16(12)18-2)13-9-5-4-6-11-15(13)17/h4-11H,3H2,1-2H3
InChIKeyVKDVMZHMINAIKP-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.28
Rot. Bonds3

About 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one

2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 118330551) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one
PubChem CID118330551
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one
SMILESCCc1cccc(-c2cccccc2=O)c1OC
InChIInChI=1S/C16H16O2/c1-3-12-8-7-10-14(16(12)18-2)13-9-5-4-6-11-15(13)17/h4-11H,3H2,1-2H3
InChIKeyVKDVMZHMINAIKP-UHFFFAOYSA-N
XLogP3.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one (CID 118330551) is 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one is CCc1cccc(-c2cccccc2=O)c1OC.
What is the InChIKey of 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is VKDVMZHMINAIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-3-12-8-7-10-14(16(12)18-2)13-9-5-4-6-11-15(13)17/h4-11H,3H2,1-2H3.
What are the key properties of 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one?
2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 240.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethyl-2-methoxyphenyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 118330551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).