4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione

C10H16O6 — CID 141176566

IUPAC4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
SMILESCC(=O)C(=O)C(C)(C(C)=O)C(O)C(O)CO
InChIInChI=1S/C10H16O6/c1-5(12)8(15)10(3,6(2)13)9(16)7(14)4-11/h7,9,11,14,16H,4H2,1-3H3
InChIKeyQNAZXYVDVJRZDE-UHFFFAOYSA-N
MW232.23 g/mol
LogP-1.55
Rot. Bonds6

About 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione

4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione (PubChem CID 141176566) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione.

Molecular Properties

Compound Name4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
PubChem CID141176566
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
SMILESCC(=O)C(=O)C(C)(C(C)=O)C(O)C(O)CO
InChIInChI=1S/C10H16O6/c1-5(12)8(15)10(3,6(2)13)9(16)7(14)4-11/h7,9,11,14,16H,4H2,1-3H3
InChIKeyQNAZXYVDVJRZDE-UHFFFAOYSA-N
XLogP-1.55
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
(4R,5S,6R,7R)-4,5,6,7,8-pentahydroxy-4-nitrooctane-2,3-dione
CID 175771280
[(4S,5S,6S,7R)-4,5-diacetyl-6,7,8-trihydroxy-2,3-dioxooctan-4-yl] acetate
CID 118970880
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
2-(2,3-dihydroxypropyl)-2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 175152462
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
3,3-diacetyl-4-oxopentanoic acid;(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol
CID 160911140

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione?
The IUPAC name of 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione (CID 141176566) is 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione.
What is the SMILES notation for 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione?
The canonical SMILES for 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione is CC(=O)C(=O)C(C)(C(C)=O)C(O)C(O)CO.
What is the InChIKey of 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione?
The InChIKey is QNAZXYVDVJRZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(12)8(15)10(3,6(2)13)9(16)7(14)4-11/h7,9,11,14,16H,4H2,1-3H3.
What are the key properties of 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione?
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione has a molecular weight of 232.23 g/mol, XLogP of -1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione is sourced from PubChem (CID 141176566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).