1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate

C11H20O6 — CID 141353474

IUPAC1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate
SMILESCCCOC(=O)C(CC)C(=O)OC(O)CCO
InChIInChI=1S/C11H20O6/c1-3-7-16-10(14)8(4-2)11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyJJRPZVAFIXFMIB-UHFFFAOYSA-N
MW248.27 g/mol
LogP0.21
Rot. Bonds8

About 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate

1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate (PubChem CID 141353474) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate
PubChem CID141353474
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Name1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate
SMILESCCCOC(=O)C(CC)C(=O)OC(O)CCO
InChIInChI=1S/C11H20O6/c1-3-7-16-10(14)8(4-2)11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3
InChIKeyJJRPZVAFIXFMIB-UHFFFAOYSA-N
XLogP0.21
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 ≤ 50.21
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

1-O-butyl 3-O-propyl 2-ethylpropanedioate
CID 175092181
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
CID 175808043
CID 175808043
propyl (2S,3R)-3-hydroxy-2-methylbutanoate
CID 57018774
propyl (2R,3S)-3-hydroxy-2-methylbutanoate
CID 57168627
propyl (2R)-2-methylbutanoate
CID 86306230
dipropyl 2,3-dimethoxybutanedioate
CID 139989452
3-O-(1,3-dihydroxypropyl) 1-O-pentan-2-yl propanedioate
CID 175603120
propyl 4-bromo-2-hydroxybutanoate
CID 54121081
propyl 3-hydroxyhexanoate
CID 14915819
3-O,3-O-dibutyl 1-O,1-O-dipropyl propane-1,1,3,3-tetracarboxylate
CID 141234628
propyl (2R)-2-amino-3-hydroxypropanoate
CID 55281348

Frequently Asked Questions

What is the IUPAC name of 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate?
The IUPAC name of 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate (CID 141353474) is 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate.
What is the SMILES notation for 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate?
The canonical SMILES for 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate is CCCOC(=O)C(CC)C(=O)OC(O)CCO.
What is the InChIKey of 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate?
The InChIKey is JJRPZVAFIXFMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O6/c1-3-7-16-10(14)8(4-2)11(15)17-9(13)5-6-12/h8-9,12-13H,3-7H2,1-2H3.
What are the key properties of 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate?
1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate has a molecular weight of 248.27 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1,3-dihydroxypropyl) 3-O-propyl 2-ethylpropanedioate is sourced from PubChem (CID 141353474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).