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

C13H16O4 — CID 170922658

IUPAC3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate
SMILESCOc1cccc(C2CC(=O)C=C(O)C2)c1.O
InChIInChI=1S/C13H14O3.H2O/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10;/h2-4,7-8,10,14H,5-6H2,1H3;1H2
InChIKeyMNNINBRSONQIHE-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.76
Rot. Bonds2

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

3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate (PubChem CID 170922658) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate.

Molecular Properties

Compound Name3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate
PubChem CID170922658
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate
SMILESCOc1cccc(C2CC(=O)C=C(O)C2)c1.O
InChIInChI=1S/C13H14O3.H2O/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10;/h2-4,7-8,10,14H,5-6H2,1H3;1H2
InChIKeyMNNINBRSONQIHE-UHFFFAOYSA-N
XLogP1.76
TPSA78.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-3-(2,2-dimethylhydrazinyl)-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 718834
1-methoxy-3-(3-methylidenecyclobutyl)benzene
CID 156818546
1-cyclopropyl-3-methoxybenzene;methanol
CID 70274289
5-(3-methoxyphenyl)-3-(thiophen-2-ylmethylamino)cyclohex-2-en-1-one
CID 4915811
1-cyclopropyl-3-methoxybenzene;methane
CID 169265234
(5S)-3-methyl-5-(3-phenoxyphenyl)cyclohex-2-en-1-one
CID 139074788
carbanide;1-cyclopropyl-3-methoxybenzene;tungsten
CID 169265135
3-[2-(3,4-dimethoxyphenyl)ethylamino]-5-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 3538320
2-(3-methoxyphenyl)-2,3-dihydropyran-4-one
CID 11287173
3-(3-methoxyphenyl)cycloheptan-1-one
CID 64505032
tert-butyl 3-(3-methoxyphenyl)azetidine-1-carboxylate
CID 171716686
3-(3-methoxyphenyl)oxetane
CID 130113867

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate?
The IUPAC name of 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate (CID 170922658) is 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate.
What is the SMILES notation for 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate?
The canonical SMILES for 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate is COc1cccc(C2CC(=O)C=C(O)C2)c1.O.
What is the InChIKey of 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate?
The InChIKey is MNNINBRSONQIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.H2O/c1-16-13-4-2-3-9(7-13)10-5-11(14)8-12(15)6-10;/h2-4,7-8,10,14H,5-6H2,1H3;1H2.
What are the key properties of 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate?
3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate has a molecular weight of 236.27 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-methoxyphenyl)cyclohex-2-en-1-one;hydrate is sourced from PubChem (CID 170922658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).