(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one

C19H24O2 — CID 134841913

IUPAC(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C2CCC1(C)C(O)(C(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C19H24O2/c1-17(2)15-11-12-18(17,3)19(21,13-15)16(20)10-9-14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3/b10-9+
InChIKeyDEKCYRKKVRQFJM-MDZDMXLPSA-N
MW284.40 g/mol
LogP3.85
Rot. Bonds3

About (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one

(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one (PubChem CID 134841913) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one
PubChem CID134841913
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one
SMILESCC1(C)C2CCC1(C)C(O)(C(=O)/C=C/c1ccccc1)C2
InChIInChI=1S/C19H24O2/c1-17(2)15-11-12-18(17,3)19(21,13-15)16(20)10-9-14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3/b10-9+
InChIKeyDEKCYRKKVRQFJM-MDZDMXLPSA-N
XLogP3.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-11-phenyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
CID 145958365
(2E,5S,17S)-2-benzylidene-17-hydroxy-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 5716615
4-Benzoyl-3a-hydroxy-7a-methyl-5-propyl-octahydro-inden-1-one
CID 102483126
2-Benzyl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 251172
3-Benzylidene-5,5-ditert-butyl-4-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 57347173
2-Hydroxy-2,6,6-trimethyl-4-[(4-methylphenyl)methylidene]bicyclo[3.1.1]heptan-3-one
CID 141308159
4-Benzylidene-2-hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one
CID 141308160
[(1S,6S)-6-(4-chlorophenyl)-3,4-dimethylcyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 11246604
(2R)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-2-methyl-3-phenylpropan-1-one
CID 11403835
(E)-3-(4-chlorophenyl)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]prop-2-en-1-one
CID 11438552
(E)-1-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)prop-2-en-1-one
CID 101198505
[(1S,6S)-3,4-dimethyl-6-(4-methylphenyl)cyclohex-3-en-1-yl]-[(1R,2R,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]methanone
CID 101198516

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one (CID 134841913) is (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one is CC1(C)C2CCC1(C)C(O)(C(=O)/C=C/c1ccccc1)C2.
What is the InChIKey of (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one?
The InChIKey is DEKCYRKKVRQFJM-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H24O2/c1-17(2)15-11-12-18(17,3)19(21,13-15)16(20)10-9-14-7-5-4-6-8-14/h4-10,15,21H,11-13H2,1-3H3/b10-9+.
What are the key properties of (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one?
(E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one has a molecular weight of 284.40 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 134841913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).