(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate

C25H42O11 — CID 540375

IUPAC(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate
SMILESCCCCCCCCCOCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O11/c1-7-8-9-10-11-12-13-14-31-15-22(33-18(3)27)24(35-20(5)29)25(36-21(6)30)23(34-19(4)28)16-32-17(2)26/h22-25H,7-16H2,1-6H3
InChIKeyUOVIASUHSOTZRZ-UHFFFAOYSA-N
MW518.60 g/mol
LogP3.04
Rot. Bonds19

About (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate

(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate (PubChem CID 540375) has the molecular formula C25H42O11 and a molecular weight of 518.60 g/mol. Its IUPAC name is (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate.

Molecular Properties

Compound Name(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate
PubChem CID540375
Molecular FormulaC25H42O11
Molecular Weight518.60 g/mol
Exact Mass518.27
IUPAC Name(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate
SMILESCCCCCCCCCOCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C25H42O11/c1-7-8-9-10-11-12-13-14-31-15-22(33-18(3)27)24(35-20(5)29)25(36-21(6)30)23(34-19(4)28)16-32-17(2)26/h22-25H,7-16H2,1-6H3
InChIKeyUOVIASUHSOTZRZ-UHFFFAOYSA-N
XLogP3.04
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Propylene glycol ceteth-3 acetate
CID 57483199
Perseitol heptaacetate
CID 539123
Sorbitol hexaacetate
CID 9802952
[(2S,3S,4S,5S)-2,5-Diacetyloxy-1-deuterio-3,4-dimethoxyhexyl] acetate
CID 15608077
1,5-Anhydro-D-glucitol 2,3,4,6-Tetraacetate
CID 2728909
1,5-Anhydro-D-galactitol 2,3,4,6-tetraacetate
CID 6710916
1,5-Anhydro-d-glucitol, tetra-O-acetyl-
CID 314439
1,2,3,4,5,6-Hexa-O-acetylhexitol
CID 23613
Mannitol, 1,3,4-tri-O-methyl-, triacetate, D-
CID 22848810
[(8R,19S,20R,23S,24R)-26-[(2R)-2,3-dihydroxypropoxy]-19,20,23,24-tetrahydroxyhexacosan-8-yl] acetate
CID 132967543
1,2,5-Tri-O-acetyl-3,4,6-tri-O-methylhexitol
CID 539455
1,4,5,6-Tetra-o-acetyl-2,3-di-o-methyl-glucitol
CID 15608020

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate?
The IUPAC name of (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate (CID 540375) is (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate.
What is the SMILES notation for (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate?
The canonical SMILES for (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate is CCCCCCCCCOCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate?
The InChIKey is UOVIASUHSOTZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O11/c1-7-8-9-10-11-12-13-14-31-15-22(33-18(3)27)24(35-20(5)29)25(36-21(6)30)23(34-19(4)28)16-32-17(2)26/h22-25H,7-16H2,1-6H3.
What are the key properties of (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate?
(2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate has a molecular weight of 518.60 g/mol, XLogP of 3.04, 19 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5-tetraacetyloxy-6-nonoxyhexyl) acetate is sourced from PubChem (CID 540375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).