3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one

C18H22O3 — CID 10541205

IUPAC3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(/C=C/C2=CC(=O)CC(C)(C)C2)cc(OC)c1
InChIInChI=1S/C18H22O3/c1-18(2)11-14(7-15(19)12-18)6-5-13-8-16(20-3)10-17(9-13)21-4/h5-10H,11-12H2,1-4H3/b6-5+
InChIKeyODUSNOAZLQXHAU-AATRIKPKSA-N
MW286.37 g/mol
LogP4.03
Rot. Bonds4

About 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one

3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 10541205) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
PubChem CID10541205
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one
SMILESCOc1cc(/C=C/C2=CC(=O)CC(C)(C)C2)cc(OC)c1
InChIInChI=1S/C18H22O3/c1-18(2)11-14(7-15(19)12-18)6-5-13-8-16(20-3)10-17(9-13)21-4/h5-10H,11-12H2,1-4H3/b6-5+
InChIKeyODUSNOAZLQXHAU-AATRIKPKSA-N
XLogP4.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one (CID 10541205) is 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one is COc1cc(/C=C/C2=CC(=O)CC(C)(C)C2)cc(OC)c1.
What is the InChIKey of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is ODUSNOAZLQXHAU-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22O3/c1-18(2)11-14(7-15(19)12-18)6-5-13-8-16(20-3)10-17(9-13)21-4/h5-10H,11-12H2,1-4H3/b6-5+.
What are the key properties of 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one?
3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 286.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 10541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).