6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate

C12H18O3 — CID 141120994

IUPAC6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate
SMILESO.O=C1C=CC=C(O)C1C1CCCCC1
InChIInChI=1S/C12H16O2.H2O/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9;/h4,7-9,12-13H,1-3,5-6H2;1H2
InChIKeyWKIPXTAKETVKBJ-UHFFFAOYSA-N
MW210.27 g/mol
LogP1.94
Rot. Bonds1

About 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate

6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate (PubChem CID 141120994) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate.

Molecular Properties

Compound Name6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate
PubChem CID141120994
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate
SMILESO.O=C1C=CC=C(O)C1C1CCCCC1
InChIInChI=1S/C12H16O2.H2O/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9;/h4,7-9,12-13H,1-3,5-6H2;1H2
InChIKeyWKIPXTAKETVKBJ-UHFFFAOYSA-N
XLogP1.94
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate?
The IUPAC name of 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate (CID 141120994) is 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate.
What is the SMILES notation for 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate?
The canonical SMILES for 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate is O.O=C1C=CC=C(O)C1C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate?
The InChIKey is WKIPXTAKETVKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.H2O/c13-10-7-4-8-11(14)12(10)9-5-2-1-3-6-9;/h4,7-9,12-13H,1-3,5-6H2;1H2.
What are the key properties of 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate?
6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate has a molecular weight of 210.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-5-hydroxycyclohexa-2,4-dien-1-one;hydrate is sourced from PubChem (CID 141120994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).