(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C18H22O3 — CID 170691361

IUPAC(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1cc(/C=C2\C(=O)C3(C)CCC2C3(C)C)ccc1O
InChIInChI=1S/C18H22O3/c1-17(2)13-7-8-18(17,3)16(20)12(13)9-11-5-6-14(19)15(10-11)21-4/h5-6,9-10,13,19H,7-8H2,1-4H3/b12-9-
InChIKeyMUTKBPSBDKBMIR-XFXZXTDPSA-N
MW286.37 g/mol
LogP3.81
Rot. Bonds2

About (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 170691361) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID170691361
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1cc(/C=C2\C(=O)C3(C)CCC2C3(C)C)ccc1O
InChIInChI=1S/C18H22O3/c1-17(2)13-7-8-18(17,3)16(20)12(13)9-11-5-6-14(19)15(10-11)21-4/h5-6,9-10,13,19H,7-8H2,1-4H3/b12-9-
InChIKeyMUTKBPSBDKBMIR-XFXZXTDPSA-N
XLogP3.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.81
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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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 170691361) is (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is COc1cc(/C=C2\C(=O)C3(C)CCC2C3(C)C)ccc1O.
What is the InChIKey of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is MUTKBPSBDKBMIR-XFXZXTDPSA-N. The full InChI is InChI=1S/C18H22O3/c1-17(2)13-7-8-18(17,3)16(20)12(13)9-11-5-6-14(19)15(10-11)21-4/h5-6,9-10,13,19H,7-8H2,1-4H3/b12-9-.
What are the key properties of (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 286.37 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 170691361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).