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

C11H20O6 — CID 175603120

IUPAC3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
SMILESCCCC(C)OC(=O)CC(=O)OC(O)CCO
InChIInChI=1S/C11H20O6/c1-3-4-8(2)16-10(14)7-11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyXYPADRNNMSBEHQ-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.35
Rot. Bonds8

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

3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate (PubChem CID 175603120) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate.

Molecular Properties

Compound Name3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
PubChem CID175603120
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
SMILESCCCC(C)OC(=O)CC(=O)OC(O)CCO
InChIInChI=1S/C11H20O6/c1-3-4-8(2)16-10(14)7-11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyXYPADRNNMSBEHQ-UHFFFAOYSA-N
XLogP0.35
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 50.35
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-propan-2-yl propanedioate
CID 141353445
1-hydroxybutyl 3-oxobutanoate
CID 19891073
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
1-hydroxybutyl 3-hydroxybutanoate
CID 22612981
1-hydroxybutyl 6-hydroxyhexanoate
CID 87263583
4-hydroxybutan-2-yl octadecanoate
CID 71324433
bis(1-hydroxybutyl) hexanedioate
CID 88811322
pentan-2-yl N-methylcarbamate
CID 87800864
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
3-hexan-2-yloxy-3-oxopropanoic acid
CID 87839274

Frequently Asked Questions

What is the IUPAC name of 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate?
The IUPAC name of 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate (CID 175603120) is 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate.
What is the SMILES notation for 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate?
The canonical SMILES for 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate is CCCC(C)OC(=O)CC(=O)OC(O)CCO.
What is the InChIKey of 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate?
The InChIKey is XYPADRNNMSBEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-3-4-8(2)16-10(14)7-11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3.
What are the key properties of 3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate?
3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate has a molecular weight of 248.27 g/mol, XLogP of 0.35, 8 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-pentan-2-yl propanedioate is sourced from PubChem (CID 175603120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).