bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate

C36H60O16 — CID 160585639

IUPACbis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate
SMILESCC(C)C1OCC(OC(=O)CCC(=O)OC2COC(C(C)C)OC2)CO1.CCCC1OCC(OC(=O)CCC(=O)OC2COC(CCC)OC2)CO1
InChIInChI=1S/2C18H30O8/c1-11(2)17-21-7-13(8-22-17)25-15(19)5-6-16(20)26-14-9-23-18(12(3)4)24-10-14;1-3-5-17-21-9-13(10-22-17)25-15(19)7-8-16(20)26-14-11-23-18(6-4-2)24-12-14/h11-14,17-18H,5-10H2,1-4H3;13-14,17-18H,3-12H2,1-2H3
InChIKeyRCIVTHPVRJGDOA-UHFFFAOYSA-N
MW748.86 g/mol
LogP3.58
Rot. Bonds16

About bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate

bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate (PubChem CID 160585639) has the molecular formula C36H60O16 and a molecular weight of 748.86 g/mol. Its IUPAC name is bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate.

Molecular Properties

Compound Namebis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate
PubChem CID160585639
Molecular FormulaC36H60O16
Molecular Weight748.86 g/mol
Exact Mass748.39
IUPAC Namebis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate
SMILESCC(C)C1OCC(OC(=O)CCC(=O)OC2COC(C(C)C)OC2)CO1.CCCC1OCC(OC(=O)CCC(=O)OC2COC(CCC)OC2)CO1
InChIInChI=1S/2C18H30O8/c1-11(2)17-21-7-13(8-22-17)25-15(19)5-6-16(20)26-14-9-23-18(12(3)4)24-10-14;1-3-5-17-21-9-13(10-22-17)25-15(19)7-8-16(20)26-14-11-23-18(6-4-2)24-12-14/h11-14,17-18H,5-10H2,1-4H3;13-14,17-18H,3-12H2,1-2H3
InChIKeyRCIVTHPVRJGDOA-UHFFFAOYSA-N
XLogP3.58
TPSA179.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.86
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2-propan-2-yl-1,3-dioxan-5-yl) decanoate;(2-propan-2-yl-1,3-dioxan-5-yl) octanoate;(2-propyl-1,3-dioxan-5-yl) decanoate;(2-propyl-1,3-dioxan-5-yl) octanoate
CID 158255362
4-O-[2-(2-ethylpentyl)-1,3-dioxan-5-yl] 1-O-(3-methylbutyl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propan-2-yl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate;1-O-(3-methylbutyl) 4-O-(2-propyl-1,3-dioxan-5-yl) benzene-1,4-dicarboxylate
CID 161108874
oxetan-3-yl pentanoate
CID 54206985
[(3R,6S)-5-butanoyloxy-6-methyloxan-3-yl] butanoate
CID 153373201
4-propan-2-yl-2-propyl-1,3-dioxolane
CID 89076429
oxetan-3-yl 3-aminobutanoate
CID 102606904
2,5-dipropyl-1,3-dioxane
CID 21043213
[(3S,7R)-7-[(E)-but-2-enoyl]oxyoxepan-3-yl] butanoate
CID 146659939
oxathiolan-4-yl butanoate
CID 139556489
2-propyl-1,3,5-trioxane
CID 68769940
[6-(4-oxopentanoyloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-oxopentanoate
CID 59456178
cyclopropyl decanoate
CID 154321154

Frequently Asked Questions

What is the IUPAC name of bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate?
The IUPAC name of bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate (CID 160585639) is bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate.
What is the SMILES notation for bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate?
The canonical SMILES for bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate is CC(C)C1OCC(OC(=O)CCC(=O)OC2COC(C(C)C)OC2)CO1.CCCC1OCC(OC(=O)CCC(=O)OC2COC(CCC)OC2)CO1.
What is the InChIKey of bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate?
The InChIKey is RCIVTHPVRJGDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H30O8/c1-11(2)17-21-7-13(8-22-17)25-15(19)5-6-16(20)26-14-9-23-18(12(3)4)24-10-14;1-3-5-17-21-9-13(10-22-17)25-15(19)7-8-16(20)26-14-11-23-18(6-4-2)24-12-14/h11-14,17-18H,5-10H2,1-4H3;13-14,17-18H,3-12H2,1-2H3.
What are the key properties of bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate?
bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate has a molecular weight of 748.86 g/mol, XLogP of 3.58, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propan-2-yl-1,3-dioxan-5-yl) butanedioate;bis(2-propyl-1,3-dioxan-5-yl) butanedioate is sourced from PubChem (CID 160585639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).