3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione

C18H18O2 — CID 70627167

IUPAC3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(=Cc1ccccc1)C1=C(C)C(C)=C(C)C(=O)C1=O
InChIInChI=1S/C18H18O2/c1-11(10-15-8-6-5-7-9-15)16-13(3)12(2)14(4)17(19)18(16)20/h5-10H,1-4H3
InChIKeyQEIONABBCRRCHZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.89
Rot. Bonds2

About 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione

3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione (PubChem CID 70627167) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione
PubChem CID70627167
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione
SMILESCC(=Cc1ccccc1)C1=C(C)C(C)=C(C)C(=O)C1=O
InChIInChI=1S/C18H18O2/c1-11(10-15-8-6-5-7-9-15)16-13(3)12(2)14(4)17(19)18(16)20/h5-10H,1-4H3
InChIKeyQEIONABBCRRCHZ-UHFFFAOYSA-N
XLogP3.89
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 606421
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CID 5376536
1,3-dimethyl-5-[(E)-1-phenylprop-1-en-2-yl]benzene
CID 15520037
carbon monoxide;iron;2-methylprop-1-enylbenzene
CID 10945570
1,2-dimethyl-3-[(E)-1-phenylprop-1-en-2-yl]benzene
CID 18968417
[(Z)-2-(benzenesulfonyl)prop-1-enyl]benzene
CID 5382420
4-[(Z)-1-phenylprop-1-en-2-yl]pyridine
CID 14770496
(Z)-2-methyl-N-oxo-3-phenylprop-2-enamide
CID 134576531
1-(1-phenylprop-1-en-2-yl)-2-propan-2-ylbenzene
CID 54101312
(3E,4Z)-3-benzylidene-4-(1-hydroxyethylidene)hexane-2,5-dione
CID 102207031
[(E)-2-[[(E)-1-phenylprop-1-en-2-yl]ditellanyl]prop-1-enyl]benzene
CID 134881508
(Z)-2-methyl-3-phenylprop-2-enoyl chloride
CID 5355069

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione (CID 70627167) is 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione is CC(=Cc1ccccc1)C1=C(C)C(C)=C(C)C(=O)C1=O.
What is the InChIKey of 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
The InChIKey is QEIONABBCRRCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-11(10-15-8-6-5-7-9-15)16-13(3)12(2)14(4)17(19)18(16)20/h5-10H,1-4H3.
What are the key properties of 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione?
3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione has a molecular weight of 266.34 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethyl-6-(1-phenylprop-1-en-2-yl)cyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 70627167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).