4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one

C19H22O3 — CID 139654686

IUPAC4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one
SMILESCC1=CC(O)C(C(=O)C=Cc2ccccc2)C(C)(C)CC1=O
InChIInChI=1S/C19H22O3/c1-13-11-16(21)18(19(2,3)12-17(13)22)15(20)10-9-14-7-5-4-6-8-14/h4-11,16,18,21H,12H2,1-3H3
InChIKeyMTFUNTAUDWBKOD-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.19
Rot. Bonds3

About 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one

4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one (PubChem CID 139654686) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one
PubChem CID139654686
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one
SMILESCC1=CC(O)C(C(=O)C=Cc2ccccc2)C(C)(C)CC1=O
InChIInChI=1S/C19H22O3/c1-13-11-16(21)18(19(2,3)12-17(13)22)15(20)10-9-14-7-5-4-6-8-14/h4-11,16,18,21H,12H2,1-3H3
InChIKeyMTFUNTAUDWBKOD-UHFFFAOYSA-N
XLogP3.19
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-2-[(E)-3-phenylprop-2-enoyl]cyclopent-4-ene-1,3-dione
CID 52919380
(E)-1-[(2S,4aS,8aS)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]-3-phenylprop-2-en-1-one
CID 139080818
(7-acetyloxy-3,6,6-trimethyl-4-oxocyclohept-2-en-1-yl) benzoate
CID 22922363
(4aS,8aS)-3,4a,8,8-tetramethyl-4-[(E)-3-phenylprop-2-enoyl]-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 101159547
5-methyl-3-(3-phenylprop-2-enoyl)oxolan-2-one
CID 150133301
1-(2,2-dimethylaziridin-1-yl)-3-phenylprop-2-en-1-one
CID 85352934
(2-acetyloxy-4,7,7-trimethyl-5-oxocyclohept-3-en-1-yl) benzoate
CID 22922447
(E)-N-[(1E)-1-[(1S,5R)-6,6-dimethyl-3-oxo-2-bicyclo[3.1.0]hexanylidene]ethyl]-3-phenylprop-2-enamide
CID 1350008
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
(Z)-3-phenylprop-2-enoic acid
CID 5372954
dimethylamino (E)-3-phenylprop-2-enoate
CID 174325231
(E)-2-oxo-4-phenyl-N-prop-1-enylbut-3-enamide
CID 174345393

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one?
The IUPAC name of 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one (CID 139654686) is 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one?
The canonical SMILES for 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one is CC1=CC(O)C(C(=O)C=Cc2ccccc2)C(C)(C)CC1=O.
What is the InChIKey of 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one?
The InChIKey is MTFUNTAUDWBKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-13-11-16(21)18(19(2,3)12-17(13)22)15(20)10-9-14-7-5-4-6-8-14/h4-11,16,18,21H,12H2,1-3H3.
What are the key properties of 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one?
4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one has a molecular weight of 298.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,6,6-trimethyl-5-(3-phenylprop-2-enoyl)cyclohept-2-en-1-one is sourced from PubChem (CID 139654686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).