4-hydroxycyclohex-2-en-1-one;hydrate

C6H10O3 — CID 173268834

IUPAC4-hydroxycyclohex-2-en-1-one;hydrate
SMILESO.O=C1C=CC(O)CC1
InChIInChI=1S/C6H8O2.H2O/c7-5-1-2-6(8)4-3-5;/h1-2,5,7H,3-4H2;1H2
InChIKeyUTQADZNCEAEEES-UHFFFAOYSA-N
MW130.14 g/mol
LogP-0.56
Rot. Bonds

About 4-hydroxycyclohex-2-en-1-one;hydrate

4-hydroxycyclohex-2-en-1-one;hydrate (PubChem CID 173268834) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4-hydroxycyclohex-2-en-1-one;hydrate.

Molecular Properties

Compound Name4-hydroxycyclohex-2-en-1-one;hydrate
PubChem CID173268834
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4-hydroxycyclohex-2-en-1-one;hydrate
SMILESO.O=C1C=CC(O)CC1
InChIInChI=1S/C6H8O2.H2O/c7-5-1-2-6(8)4-3-5;/h1-2,5,7H,3-4H2;1H2
InChIKeyUTQADZNCEAEEES-UHFFFAOYSA-N
XLogP-0.56
TPSA68.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxycyclohex-2-en-1-one;hydrate?
The IUPAC name of 4-hydroxycyclohex-2-en-1-one;hydrate (CID 173268834) is 4-hydroxycyclohex-2-en-1-one;hydrate.
What is the SMILES notation for 4-hydroxycyclohex-2-en-1-one;hydrate?
The canonical SMILES for 4-hydroxycyclohex-2-en-1-one;hydrate is O.O=C1C=CC(O)CC1.
What is the InChIKey of 4-hydroxycyclohex-2-en-1-one;hydrate?
The InChIKey is UTQADZNCEAEEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O2.H2O/c7-5-1-2-6(8)4-3-5;/h1-2,5,7H,3-4H2;1H2.
What are the key properties of 4-hydroxycyclohex-2-en-1-one;hydrate?
4-hydroxycyclohex-2-en-1-one;hydrate has a molecular weight of 130.14 g/mol, XLogP of -0.56, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxycyclohex-2-en-1-one;hydrate is sourced from PubChem (CID 173268834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).