3-ethyl-2-methylcyclonona-2,4,6-trien-1-one

C12H16O — CID 123616852

IUPAC3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
SMILESCCC1=C(C)C(=O)CCC=CC=C1
InChIInChI=1S/C12H16O/c1-3-11-8-6-4-5-7-9-12(13)10(11)2/h4-6,8H,3,7,9H2,1-2H3
InChIKeyVLKFIOLLJVGAOW-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.19
Rot. Bonds1

About 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one

3-ethyl-2-methylcyclonona-2,4,6-trien-1-one (PubChem CID 123616852) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
PubChem CID123616852
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name3-ethyl-2-methylcyclonona-2,4,6-trien-1-one
SMILESCCC1=C(C)C(=O)CCC=CC=C1
InChIInChI=1S/C12H16O/c1-3-11-8-6-4-5-7-9-12(13)10(11)2/h4-6,8H,3,7,9H2,1-2H3
InChIKeyVLKFIOLLJVGAOW-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-ethyl-2-methylcyclohepta-1,3,5-triene
CID 143683160
2-ethyl-1-fluorocyclohexa-1,3-diene
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(2E,8E,10Z)-2-methylcyclotetradeca-2,8,10-trien-1-one
CID 101475135
cyclohexadeca-2,4-dien-1-one
CID 154444863
(2Z,4Z,12Z,14Z)-cyclooctadeca-2,4,12,14-tetraen-1-one
CID 144676209
(1E,5Z,7Z)-2-methylcycloocta-1,5,7-triene-1-carboxamide
CID 138613045
(2R)-2-ethylcyclohept-4-en-1-one
CID 12064651
(2-ethylcyclohepta-1,3,5-trien-1-yl)-(3-ethyl-4-pyridinyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one?
The IUPAC name of 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one (CID 123616852) is 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one.
What is the SMILES notation for 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one?
The canonical SMILES for 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one is CCC1=C(C)C(=O)CCC=CC=C1.
What is the InChIKey of 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one?
The InChIKey is VLKFIOLLJVGAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-3-11-8-6-4-5-7-9-12(13)10(11)2/h4-6,8H,3,7,9H2,1-2H3.
What are the key properties of 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one?
3-ethyl-2-methylcyclonona-2,4,6-trien-1-one has a molecular weight of 176.26 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-methylcyclonona-2,4,6-trien-1-one is sourced from PubChem (CID 123616852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).