2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate

C10H18O7 — CID 139823854

IUPAC2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(O)(CO)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C10H18O7/c1-6(2)3-10(16,5-12)9(15)17-8(14)7(13)4-11/h6-7,11-13,16H,3-5H2,1-2H3
InChIKeyZOXDWOMHMBOHBQ-UHFFFAOYSA-N
MW250.25 g/mol
LogP-1.82
Rot. Bonds6

About 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate

2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate (PubChem CID 139823854) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate
PubChem CID139823854
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate
SMILESCC(C)CC(O)(CO)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C10H18O7/c1-6(2)3-10(16,5-12)9(15)17-8(14)7(13)4-11/h6-7,11-13,16H,3-5H2,1-2H3
InChIKeyZOXDWOMHMBOHBQ-UHFFFAOYSA-N
XLogP-1.82
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-1.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2-hydroxy-3-methylvalerate
CID 13026600
Ethyl 2-hydroxy-4-methylpentanoate
CID 112030
(3S,4R,7R,8R,9S)-3,8-dihydroxy-4,7,9-trimethyl-1,5-dioxonane-2,6-dione
CID 168281174
2,3-Dihydroxy-2-methylpentanoic acid
CID 317030
Sitophilate
CID 3082696
(2S)-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid
CID 32776
(2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-4-methylpentanoic acid
CID 163016165
2-Hydroxyisocaproic acid, acetate
CID 13919217
(S)-2-hydroxypentanoic acid t-butyl ester
CID 12672712
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoate
CID 44176395
3-Hydroxy-2-isopropyl-4-methoxy-4-oxobutanoic acid
CID 44176396
2-Hydroxy-2-(1-hydroxyethyl)-4-methylpentanoic acid
CID 129716278

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate (CID 139823854) is 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate is CC(C)CC(O)(CO)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate?
The InChIKey is ZOXDWOMHMBOHBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O7/c1-6(2)3-10(16,5-12)9(15)17-8(14)7(13)4-11/h6-7,11-13,16H,3-5H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate?
2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate has a molecular weight of 250.25 g/mol, XLogP of -1.82, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-hydroxy-2-(hydroxymethyl)-4-methylpentanoate is sourced from PubChem (CID 139823854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).