2,3,4-tris(hydroxymethyl)cyclohexan-1-one

C9H16O4 — CID 23200045

IUPAC2,3,4-tris(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)C(CO)C1CO
InChIInChI=1S/C9H16O4/c10-3-6-1-2-9(13)8(5-12)7(6)4-11/h6-8,10-12H,1-5H2
InChIKeyUYORKJRACVTZBV-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.83
Rot. Bonds3

About 2,3,4-tris(hydroxymethyl)cyclohexan-1-one

2,3,4-tris(hydroxymethyl)cyclohexan-1-one (PubChem CID 23200045) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 2,3,4-tris(hydroxymethyl)cyclohexan-1-one.

Molecular Properties

Compound Name2,3,4-tris(hydroxymethyl)cyclohexan-1-one
PubChem CID23200045
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name2,3,4-tris(hydroxymethyl)cyclohexan-1-one
SMILESO=C1CCC(CO)C(CO)C1CO
InChIInChI=1S/C9H16O4/c10-3-6-1-2-9(13)8(5-12)7(6)4-11/h6-8,10-12H,1-5H2
InChIKeyUYORKJRACVTZBV-UHFFFAOYSA-N
XLogP-0.83
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydroxypropoxymethyl)-3-(hydroxymethyl)cyclopentan-1-one
CID 23301451
(1R,5S,6S)-6-(hydroxymethyl)bicyclo[3.2.0]heptan-2-one
CID 102285247
2-(2-bromoethyl)-3-(2-hydroxyethyl)cyclopentan-1-one
CID 89355792
2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfanylmethyl]-3-(hydroxymethyl)cyclopentan-1-one
CID 18738752
3,4-dihydroxy-2-(hydroxymethyl)cyclopentan-1-one
CID 175199406
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
2-(hydroxymethyl)cyclohexane-1,3-dione
CID 130028608
2-(hydroxymethyl)-4-prop-2-enylcyclohexan-1-one
CID 70414469
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
ethane;3-(2-oxopropyl)-2-pentylcyclopentan-1-one
CID 90787158

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(hydroxymethyl)cyclohexan-1-one?
The IUPAC name of 2,3,4-tris(hydroxymethyl)cyclohexan-1-one (CID 23200045) is 2,3,4-tris(hydroxymethyl)cyclohexan-1-one.
What is the SMILES notation for 2,3,4-tris(hydroxymethyl)cyclohexan-1-one?
The canonical SMILES for 2,3,4-tris(hydroxymethyl)cyclohexan-1-one is O=C1CCC(CO)C(CO)C1CO.
What is the InChIKey of 2,3,4-tris(hydroxymethyl)cyclohexan-1-one?
The InChIKey is UYORKJRACVTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c10-3-6-1-2-9(13)8(5-12)7(6)4-11/h6-8,10-12H,1-5H2.
What are the key properties of 2,3,4-tris(hydroxymethyl)cyclohexan-1-one?
2,3,4-tris(hydroxymethyl)cyclohexan-1-one has a molecular weight of 188.22 g/mol, XLogP of -0.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris(hydroxymethyl)cyclohexan-1-one is sourced from PubChem (CID 23200045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).