2-(hydroxymethyl)cyclohexane-1,3-dione

C7H10O3 — CID 130028608

IUPAC2-(hydroxymethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CO
InChIInChI=1S/C7H10O3/c8-4-5-6(9)2-1-3-7(5)10/h5,8H,1-4H2
InChIKeyJKEXTEDJMSBRNN-UHFFFAOYSA-N
MW142.15 g/mol
LogP-0.08
Rot. Bonds1

About 2-(hydroxymethyl)cyclohexane-1,3-dione

2-(hydroxymethyl)cyclohexane-1,3-dione (PubChem CID 130028608) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is 2-(hydroxymethyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-(hydroxymethyl)cyclohexane-1,3-dione
PubChem CID130028608
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name2-(hydroxymethyl)cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1CO
InChIInChI=1S/C7H10O3/c8-4-5-6(9)2-1-3-7(5)10/h5,8H,1-4H2
InChIKeyJKEXTEDJMSBRNN-UHFFFAOYSA-N
XLogP-0.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)cycloheptan-1-one
CID 13140470
ethane;2-(hydroxymethyl)cyclopentan-1-one
CID 144825908
(1S,7R)-bicyclo[5.2.1]decane-2,6-dione
CID 10964881
bicyclo[5.2.1]decane-2,6-dione
CID 13115377
2-octylcyclohexane-1,3-dione
CID 102322610
3-methylidene-2-(3-oxobutyl)cyclohexan-1-one
CID 88972405
2,6-dioxocyclohexane-1-carboxamide
CID 44571229
2-[3-(hydroxymethyl)pyrrolidin-1-yl]cyclopentan-1-one
CID 112626361
2-[bis(2-hydroxyethyl)amino]cyclohexan-1-one
CID 62052223
trans-(2S,3R)-2-(hydroxymethyl)-3-[tris(phenylsulfanyl)methyl]cyclohexan-1-one
CID 102268225
(2R)-2-[[(1R)-2-oxocyclohexyl]methyl]cyclohexan-1-one
CID 915648
2-hydroxycycloundecan-1-one
CID 12608300

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)cyclohexane-1,3-dione?
The IUPAC name of 2-(hydroxymethyl)cyclohexane-1,3-dione (CID 130028608) is 2-(hydroxymethyl)cyclohexane-1,3-dione.
What is the SMILES notation for 2-(hydroxymethyl)cyclohexane-1,3-dione?
The canonical SMILES for 2-(hydroxymethyl)cyclohexane-1,3-dione is O=C1CCCC(=O)C1CO.
What is the InChIKey of 2-(hydroxymethyl)cyclohexane-1,3-dione?
The InChIKey is JKEXTEDJMSBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3/c8-4-5-6(9)2-1-3-7(5)10/h5,8H,1-4H2.
What are the key properties of 2-(hydroxymethyl)cyclohexane-1,3-dione?
2-(hydroxymethyl)cyclohexane-1,3-dione has a molecular weight of 142.15 g/mol, XLogP of -0.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)cyclohexane-1,3-dione is sourced from PubChem (CID 130028608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).