5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione

C19H22O4 — CID 3014646

IUPAC5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O
InChIInChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3
InChIKeyKUWGTESSHWPSOB-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.20
Rot. Bonds4

About 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione

5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione (PubChem CID 3014646) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione
PubChem CID3014646
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione
SMILESCC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O
InChIInChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3
InChIKeyKUWGTESSHWPSOB-UHFFFAOYSA-N
XLogP3.20
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Seratrodast
CID 2449
Desmosdumotin C
CID 6478368
Seratrodast, (S)-
CID 73346713
3-Hydroxy-2-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-phenylmethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 5172137
Hexacyprone
CID 68941
3-Hydroxy-5-phenylcyclohex-2-en-1-one
CID 3258759
2,2'-(1-Phenylprop-1-yne-3,3-diyl)bis(3-hydroxycyclohex-2-en-1-one)
CID 706244
(R)-Serabenast
CID 18397185
CID 23646342
CID 23646342
2-Benzyl-3,6-dihydroxy-5-nonylcyclohexa-2,5-diene-1,4-dione
CID 72195857
3-Hydroxy-5-(4-methylphenyl)cyclohex-2-en-1-one
CID 2886808
2-Cyclohexen-3,5-diol-1-one, 2-[11-phenylundecanoyl]-
CID 365015

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione?
The IUPAC name of 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione (CID 3014646) is 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione?
The canonical SMILES for 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione is CC1(C)C(=O)C(C(=O)CCc2ccccc2)=C(O)C(C)(C)C1=O.
What is the InChIKey of 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione?
The InChIKey is KUWGTESSHWPSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-9,21H,10-11H2,1-4H3.
What are the key properties of 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione?
5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,2,6,6-tetramethyl-4-(3-phenylpropanoyl)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 3014646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).