5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione

C17H20O2 — CID 58867904

IUPAC5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)CC(=O)C1C/C=C/c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2)12-14(18)11-16(19)15(17)10-6-9-13-7-4-3-5-8-13/h3-9,15H,10-12H2,1-2H3/b9-6+
InChIKeyYQQLHCSPBASNQG-RMKNXTFCSA-N
MW256.35 g/mol
LogP3.66
Rot. Bonds3

About 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione

5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione (PubChem CID 58867904) has the molecular formula C17H20O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione
PubChem CID58867904
Molecular FormulaC17H20O2
Molecular Weight256.35 g/mol
Exact Mass256.15
IUPAC Name5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione
SMILESCC1(C)CC(=O)CC(=O)C1C/C=C/c1ccccc1
InChIInChI=1S/C17H20O2/c1-17(2)12-14(18)11-16(19)15(17)10-6-9-13-7-4-3-5-8-13/h3-9,15H,10-12H2,1-2H3/b9-6+
InChIKeyYQQLHCSPBASNQG-RMKNXTFCSA-N
XLogP3.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-6,6-dimethyl-3-[(E)-3-phenylprop-2-enyl]oxan-2-one
CID 15415733
[(1E,4E)-hexa-1,4-dienyl]benzene
CID 13068859
2-methyl-N-(3-phenylprop-2-enyl)cyclopropan-1-amine
CID 76942803
1-methyl-4-[[(E)-3-phenylprop-2-enyl]amino]cyclohexan-1-ol
CID 142884549
(3S)-3-[(Z)-3-phenylprop-2-enyl]oxolane-2,5-dione
CID 98547363
[(E)-3-cyclohexylprop-1-enyl]benzene
CID 22325167
N-methyl-N-[(E)-3-phenylprop-2-enyl]formamide
CID 122392912
[(1E)-5-phenylpenta-1,4-dienyl]benzene
CID 91021368
6-[(E)-3-phenylprop-2-enyl]cyclohex-2-en-1-one
CID 155146759
N-formyl-N-[(E)-3-phenylprop-2-enyl]formamide
CID 10702807
benzene;but-1-enylbenzene
CID 157481332
cis-(1S,2R)-N-methyl-2-methylsulfonyl-N-[(E)-3-phenylprop-2-enyl]cyclopentan-1-amine
CID 129423562

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione?
The IUPAC name of 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione (CID 58867904) is 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione?
The canonical SMILES for 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione is CC1(C)CC(=O)CC(=O)C1C/C=C/c1ccccc1.
What is the InChIKey of 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione?
The InChIKey is YQQLHCSPBASNQG-RMKNXTFCSA-N. The full InChI is InChI=1S/C17H20O2/c1-17(2)12-14(18)11-16(19)15(17)10-6-9-13-7-4-3-5-8-13/h3-9,15H,10-12H2,1-2H3/b9-6+.
What are the key properties of 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione?
5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione has a molecular weight of 256.35 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-4-[(E)-3-phenylprop-2-enyl]cyclohexane-1,3-dione is sourced from PubChem (CID 58867904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).