3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C13H14O3 — CID 3764687

IUPAC3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(O)C2)cc1
InChIInChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,8,10,14H,6-7H2,1H3
InChIKeyVMWQNDYIARTQTB-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.58
Rot. Bonds2

About 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one

3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 3764687) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID3764687
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc(C2CC(=O)C=C(O)C2)cc1
InChIInChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,8,10,14H,6-7H2,1H3
InChIKeyVMWQNDYIARTQTB-UHFFFAOYSA-N
XLogP2.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 3764687) is 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc(C2CC(=O)C=C(O)C2)cc1.
What is the InChIKey of 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is VMWQNDYIARTQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-16-13-4-2-9(3-5-13)10-6-11(14)8-12(15)7-10/h2-5,8,10,14H,6-7H2,1H3.
What are the key properties of 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 218.25 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 3764687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).