3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate

C9H16O6 — CID 141353445

IUPAC3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
SMILESCC(C)OC(=O)CC(=O)OC(O)CCO
InChIInChI=1S/C9H16O6/c1-6(2)14-8(12)5-9(13)15-7(11)3-4-10/h6-7,10-11H,3-5H2,1-2H3
InChIKeyCUEGZQDRKWPJCK-UHFFFAOYSA-N
MW220.22 g/mol
LogP-0.43
Rot. Bonds6

About 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate

3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate (PubChem CID 141353445) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate.

Molecular Properties

Compound Name3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
PubChem CID141353445
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate
SMILESCC(C)OC(=O)CC(=O)OC(O)CCO
InChIInChI=1S/C9H16O6/c1-6(2)14-8(12)5-9(13)15-7(11)3-4-10/h6-7,10-11H,3-5H2,1-2H3
InChIKeyCUEGZQDRKWPJCK-UHFFFAOYSA-N
XLogP-0.43
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
CID 175603120
dipropan-2-yl 4-hydroxyheptanedioate
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1-hydroxybutyl 3-oxobutanoate
CID 19891073
1-O-[5-(3-oxo-3-propan-2-yloxypropanoyl)oxyhexan-2-yl] 3-O-propan-2-yl 2-methylidenepropanedioate
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propan-2-yl 2-(2-sulfanylethylsulfanyl)acetate
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CID 58957795
cyclopropane;3-oxo-3-propan-2-yloxypropanoic acid
CID 175553635
propan-2-yl N-(4-hydroxy-2-methylbutyl)carbamate
CID 66106917
3-(1-hydroxypentoxy)-3-oxopropanoic acid
CID 88689940
propan-2-yl 2-[(4-hydroxy-2,2-dimethylbutyl)amino]acetate
CID 106146656
propan-2-yl (2S)-2-acetamido-4-hydroxybutanoate
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[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate?
The IUPAC name of 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate (CID 141353445) is 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate.
What is the SMILES notation for 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate?
The canonical SMILES for 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate is CC(C)OC(=O)CC(=O)OC(O)CCO.
What is the InChIKey of 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate?
The InChIKey is CUEGZQDRKWPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O6/c1-6(2)14-8(12)5-9(13)15-7(11)3-4-10/h6-7,10-11H,3-5H2,1-2H3.
What are the key properties of 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate?
3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate has a molecular weight of 220.22 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(1,3-dihydroxypropyl) 1-O-propan-2-yl propanedioate is sourced from PubChem (CID 141353445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).