dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate

C36H68O10 — CID 71199347

IUPACdibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
SMILESCCCCOCC1OC(OCCCC(C(=O)OCCCC)C(=O)OCCCC)C(OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C36H68O10/c1-7-13-21-39-28-30-31(40-22-14-8-2)32(41-23-15-9-3)33(42-24-16-10-4)36(46-30)45-27-19-20-29(34(37)43-25-17-11-5)35(38)44-26-18-12-6/h29-33,36H,7-28H2,1-6H3
InChIKeyXPIVWMBZYQUGTF-UHFFFAOYSA-N
MW660.93 g/mol
LogP7.18
Rot. Bonds30

About dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate

dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate (PubChem CID 71199347) has the molecular formula C36H68O10 and a molecular weight of 660.93 g/mol. Its IUPAC name is dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate.

Molecular Properties

Compound Namedibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
PubChem CID71199347
Molecular FormulaC36H68O10
Molecular Weight660.93 g/mol
Exact Mass660.48
IUPAC Namedibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate
SMILESCCCCOCC1OC(OCCCC(C(=O)OCCCC)C(=O)OCCCC)C(OCCCC)C(OCCCC)C1OCCCC
InChIInChI=1S/C36H68O10/c1-7-13-21-39-28-30-31(40-22-14-8-2)32(41-23-15-9-3)33(42-24-16-10-4)36(46-30)45-27-19-20-29(34(37)43-25-17-11-5)35(38)44-26-18-12-6/h29-33,36H,7-28H2,1-6H3
InChIKeyXPIVWMBZYQUGTF-UHFFFAOYSA-N
XLogP7.18
TPSA107.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.93
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypropyl]propanedioate
CID 58850430
3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 77157010
(3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)oxolan-2-ol
CID 66641660
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3S,4S,5R,6R)-3,4,5-tributoxy-2-(butoxymethyl)-6-(fluoromethyl)oxane
CID 71157142
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
N-[(3S,4R,5S,6R)-4,5-dibutoxy-6-(butoxymethyl)-2-hydroxyoxan-3-yl]acetamide
CID 54765523
[(3R)-3-[2-[(2R,4R,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]ethyl]oxiran-2-yl]methanol
CID 89321651
N-sulfanyl-4-[3,4,5-tris(4-methoxybutoxy)-6-(4-methoxybutoxymethyl)oxan-2-yl]oxybutanamide
CID 58658289
2-[[(2R,3S,4S,5R,6S)-3,4,5,6-tetrakis(2-hydroxyethoxy)oxan-2-yl]methoxy]ethanol
CID 126968510
butyl N-[10-[[(2S,3S,4R)-3,4-dibutoxy-1-[(2S,4S,5S)-3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxyoctadecan-2-yl]amino]-10-oxodecyl]carbamate
CID 130468188

Frequently Asked Questions

What is the IUPAC name of dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The IUPAC name of dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate (CID 71199347) is dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate.
What is the SMILES notation for dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The canonical SMILES for dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate is CCCCOCC1OC(OCCCC(C(=O)OCCCC)C(=O)OCCCC)C(OCCCC)C(OCCCC)C1OCCCC.
What is the InChIKey of dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
The InChIKey is XPIVWMBZYQUGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H68O10/c1-7-13-21-39-28-30-31(40-22-14-8-2)32(41-23-15-9-3)33(42-24-16-10-4)36(46-30)45-27-19-20-29(34(37)43-25-17-11-5)35(38)44-26-18-12-6/h29-33,36H,7-28H2,1-6H3.
What are the key properties of dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate?
dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate has a molecular weight of 660.93 g/mol, XLogP of 7.18, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 2-[3-[3,4,5-tributoxy-6-(butoxymethyl)oxan-2-yl]oxypropyl]propanedioate is sourced from PubChem (CID 71199347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).