4,4-dihydroxycyclohex-2-en-1-one

C6H8O3 — CID 54077977

IUPAC4,4-dihydroxycyclohex-2-en-1-one
SMILESO=C1C=CC(O)(O)CC1
InChIInChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1,3,8-9H,2,4H2
InChIKeyMLBBCCBSQXWYPV-UHFFFAOYSA-N
MW128.13 g/mol
LogP-0.41
Rot. Bonds

About 4,4-dihydroxycyclohex-2-en-1-one

4,4-dihydroxycyclohex-2-en-1-one (PubChem CID 54077977) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 4,4-dihydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dihydroxycyclohex-2-en-1-one
PubChem CID54077977
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name4,4-dihydroxycyclohex-2-en-1-one
SMILESO=C1C=CC(O)(O)CC1
InChIInChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1,3,8-9H,2,4H2
InChIKeyMLBBCCBSQXWYPV-UHFFFAOYSA-N
XLogP-0.41
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 5-0.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dihydroxycyclohex-2-en-1-one?
The IUPAC name of 4,4-dihydroxycyclohex-2-en-1-one (CID 54077977) is 4,4-dihydroxycyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dihydroxycyclohex-2-en-1-one?
The canonical SMILES for 4,4-dihydroxycyclohex-2-en-1-one is O=C1C=CC(O)(O)CC1.
What is the InChIKey of 4,4-dihydroxycyclohex-2-en-1-one?
The InChIKey is MLBBCCBSQXWYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c7-5-1-3-6(8,9)4-2-5/h1,3,8-9H,2,4H2.
What are the key properties of 4,4-dihydroxycyclohex-2-en-1-one?
4,4-dihydroxycyclohex-2-en-1-one has a molecular weight of 128.13 g/mol, XLogP of -0.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dihydroxycyclohex-2-en-1-one is sourced from PubChem (CID 54077977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).