2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one

C12H16O — CID 12957707

IUPAC2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C12H16O/c1-5-6-12(4)8-9(2)7-10(3)11(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyZEOOFADLGYGFCV-UHFFFAOYSA-N
MW176.26 g/mol
LogP3.04
Rot. Bonds2

About 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one

2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one (PubChem CID 12957707) has the molecular formula C12H16O and a molecular weight of 176.26 g/mol. Its IUPAC name is 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
PubChem CID12957707
Molecular FormulaC12H16O
Molecular Weight176.26 g/mol
Exact Mass176.12
IUPAC Name2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one
SMILESC=CCC1(C)C=C(C)C=C(C)C1=O
InChIInChI=1S/C12H16O/c1-5-6-12(4)8-9(2)7-10(3)11(12)13/h5,7-8H,1,6H2,2-4H3
InChIKeyZEOOFADLGYGFCV-UHFFFAOYSA-N
XLogP3.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The IUPAC name of 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one (CID 12957707) is 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one is C=CCC1(C)C=C(C)C=C(C)C1=O.
What is the InChIKey of 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
The InChIKey is ZEOOFADLGYGFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O/c1-5-6-12(4)8-9(2)7-10(3)11(12)13/h5,7-8H,1,6H2,2-4H3.
What are the key properties of 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one?
2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one has a molecular weight of 176.26 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trimethyl-6-prop-2-enylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 12957707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).